SUNCAT | Center for Interface Science and Catalysis

Publications for funding source: SUNCAT

Displaying 1 - 411 of 411

In situ formation of liquid crystal interphase in electrolytes with soft templating effects for aqueous dual-electrode-free batteries. Yuqi Li, Xueli Zheng, Evan Z. Carlson, Xin Xiao, Xiwen Chi, Louisa C. Greenburg, Ge Zhang, Elizabeth Zhang, Chenwei Liu, Yufei Yang, Mun Sek Kim, Guangxia Feng, Pu Zhang, Hance Su, Xun Guan, Jiawei Zhou, Yecun Wu, Zhichen Xue, Weiyu Li, Michal Bajdich, Yi Cui. Nature Energy. 2024

Density Functional Tight-Binding Models for Band Structures of Transition-Metal Alloys and Surfaces across the d-Block. Filippo Balzaretti, Johannes Voss. Journal of Chemical Theory and Computation. 2024

Application of machine learning to discover new intermetallic catalysts for the hydrogen evolution and the oxygen reduction reactions. Carmen Martínez-Alonso, Valentin Vassilev-Galindo, Benjamin M. Comer, Frank Abild-Pedersen, Kirsten T. Winther, Javier LLorca. Catalysis Science and Technology. 2024

Sub-Volt Conversion of Activated Biochar and Water for H2 Production near Equilibrium via Biochar-Assisted Water Electrolysis. Kani, N. C., Chauhan, R., Olusegun, S. A., Sharan, I., Katiyar, A., House, D. W., Lee, S.-W., Jairamsingh, A., Bhawnani, R. R., Choi, D., Nielander, A. C., Jaramillo, T. F., Lee, H.-S., Oroskar, A., Srivastava, V. C., Sinha, S., Gauthier, J. A., Singh, M. R.. Cell Reports Physical Science. 2024

Coverage, repulsion, and reactivity of hydrogen on High-Entropy alloys. Frederik C Østergaard, Frank Abild-Pedersen, Jan Rossmeisl. Journal of Catalysis. 2024

Tuning Two-Dimensional Phthalocyanine Dual Site Metal–Organic Framework Catalysts for the Oxygen Reduction Reaction. Lingze Wei, Md Delowar Hossain, Gan Chen, Gaurav A. Kamat, Melissa E. Kreider, Junjie Chen, Katherine Yan, Zhenan Bao, Michal Bajdich, Michaela Burke Stevens , Thomas Francisco Jaramilo. . 2024

Machine learning for accuracy in density functional approximations. Johannes Voss. Journal of Computational Chemistry. 2024

Interpretable Machine Learning Models for Practical Antimonate Electrocatalyst Performance. Shyam Deo, Melissa Kreider, Gaurav Kamat, McKenzie Hubert, José A. Zamora Zeledón, Lingze Wei, Jesse Matthews, Nathaniel Keyes, Ishaan Singh, Thomas Jaramillo, Frank Abild-Pedersen, Michaela Burke Stevens, Kirsten Winther, Johannes Voss. ChemPhysChem. 2024

Prediction of O and OH Adsorption on Transition Metal Oxide Surfaces from Bulk Descriptors. Benjamin M. Comer, Neha Bothra, Jaclyn R. Lunger, Frank Abild-Pedersen, Michal Bajdich, Kirsten T. Winther. ACS Catalysis. 2024

Factors affecting the electron conductivity in single crystal Li7La3Zr2O12 and Li7P3S11. Samet Demir, Adem Tekin, Yu-Te Chan, Christoph Scheurer, Karsten Reuter, Alan Luntz, Johannes Voss. ACS Appl. Energy Mater.. 2024

Revealing Local and Directional Aspects of Catalytic Active Sites by the Nuclear and Surface Electrostatic Potential. Joakim Halldin Stenlid, Frank Abild-Pedersen. The Journal of Physical Chemistry C. 2024

A Ce-CuZn catalyst with abundant Cu/Zn-OV-Ce active sites for CO2 hydrogenation to methanol.

Understanding the Electronic and Structural Effects in ORR Intermediate Binding on Anion-Substituted Zirconia Surfaces. Sukanya Sinha, Tejs Vegge, Kirsten T. Winther, Heine Anton Hansen. ChemPhysChem. 2024

A first principles approach to modeling surface site stabilities on multi-metallic catalysts. Shikha Saini , Joakim Halldin Stenlid, Shyam Deo, Philipp N. Plessow, Frank Abild-Pedersen. ACS Catalysis. 2024

Controlling Mass Transport in Direct Carbon Dioxide Zero-Gap Electrolyzers via Cell Compression. Dong Un Lee, Bjørt Joensen, Joel Jenny, Victoria M. Ehlinger, Sang-Won Lee, Kabir Abiose, Yi Xu, Amitava Sarkar, Tiras Y. Lin, Christopher Hahn, and Thomas F. Jaramillo. ACS Sustainable Chemistry & Engineering. 2023

Number of sites-based solver for determining coverages from steady-state mean-field micro-kinetic models. Sudarshan Vijay, Hendrik Heenen, Aayush Singh, Karen Chan, Johannes Voss. Journal of Computational Chemistry. 2023

Protocol for assembling and operating bipolar membrane water electrolyzers. Isabela Rios Amador, Ryan T. Hannagan, Daniela H. Marin, Joseph T. Perryman, Charline Remy, McKenzie A. Hubert, Grace A. Lindquist, Lihaokun Chen, Michaela Burke Stevens, Shannon W Boettcher, Adam C. Nielander, Thomas F. Jaramillo. STAR Protocols. 2023

Calcium-mediated nitrogen reduction for electrochemical ammonia synthesis. Xianbao Fu, Valerie A. Niemann, Yuanyuan Zhou, Shaofeng Li, Ke Zhang, Jakob B. Pedersen, Mattia Saccoccio, Suzanne Z. Andersen, Kasper Enemark-Rasmussen, Peter Benedek, Aoni Xu, Niklas H. Diessler, Jon Bjarke Mygind, Adam C. Nielander, Jakob Kibsgaard, Peter C.K. Vesborg, Jens K. Norskov, Thomas F. Jaramillo, Ib Chorkendorff. Nature Materials. 2023

Classification of Adsorbed Hydrocarbons Based on Bonding Configurations of the Adsorbates and Surface Site Stabilities. Shyama Charan Mandal, Frank Abild-Pedersen. ACS Catalysis. 2023

Quantifying Influence of the Solid-Electrolyte Interphase in Ammonia Electrosynthesis. Eric J. McShane, Valerie Niemann, Peter Benedek, Xianbao Fu, Adam C. Nielander, Ib Chorkendorff, Thomas F. Jaramillo, Matteo Cargnello. ACS Energy Letters. 2023

Synergistic Effects of Mixing and Strain in High Entropy Spinel Oxides for Oxygen Evolution Reaction. Jihyun Baek , Md Delowar Hossain , Pinaki Mukherjee, Junghwa Lee , Kirsten Winther , Juyoung Leem , Yue Jiang , William Chueh , Michal Bajdich, Xiaolin Zheng. Nature Communications. 2023

Dynamic and reversible transformations of subnanometre-sized palladium on ceria for efficient methane removal. Dong Jiang, Gang Wan , Joakim Halldin Stenlid, Carlos E García-Vargas, Jianghao Zhang, Chengjun Sun, Junrui Li, Frank Abild-Pedersen, Christopher J Tassone, Yong Wang. Nature Catalysis. 2023

Development of a versatile electrochemical cell for in situ grazing-incidence X-ray diffraction during non-aqueous electrochemical nitrogen reduction. Sarah J. Blair, Adam C. Nielander, Kevin H. Stone, Melissa E. Kreider, Valerie A. Niemann, Peter Benedek, Eric J. McShane, Alessandro Gallo, Thomas F. Jaramillo. Journal of Synchrotron Radiation. 2023

Combined, Time-Resolved, in Situ Neutron Reflectometry and X-Ray Diffraction Analysis of Dynamic SEI Formation during Electrochemical N2 Reduction. Sarah J. Blair, Mathieu Doucet, Valerie A. Niemann, Kevin Stone, Melissa Kreider, Jim Browning, Candice Halbert, Hanyu Wang, Peter Benedek, Eric McShane, Adam C. Nielander, Alessandro Gallo, Thomas F. Jaramillo. Energy and Environmental Science. 2023

Tracking the Dynamics of a Ag-MnOx Oxygen Reduction Catalyst Using In Situ and Operando X-ray Absorption Near-Edge Spectroscopy. Johanna Schroeder, Jose A. Zamora Zeledon, Gaurav A. Kamat, Melissa E. Kreider, Lingze Wei, Aniket S. Mule, Armando Torres, Kyra Yap, Dimosthenis Sokaras, Alessandro Gallo, Michaela Burke Stevens , Thomas F. Jaramillo . ACS Energy Letters. 2023

Assessing catalytic rates of bimetallic nanoparticles with active-site specificity: A case study using NO decomposition. Joakim Halldin Stenlid, Verena Streibel, Tej Salil Choksi, Frank Abild-Pedersen. Chem Catalysis. 2023

FEFOS: A method to derive oxide formation energies from oxidation states. Michael John Craig, Felix Kleuker, Michal Bajdich , Max Garcia-Melchor . Catalysis Science & Technology. 2023

Co-Designing Electrocatalytic Systems with Separations To Improve the Sustainability of Reactive Nitrogen Management. Valerie Niemann, Peter Benedek, Jinyu Guo, Y. Xu, Sarah Blair, Elizabeth Corson, Adam Nielander, Thomas Jaramillo, William Tarpeh. ACS Catalysis. 2023

Hydrogen production with seawater-resilient bipolar membrane electrolyzers. Daniela H. Marin, Joseph T. Perryman, McKenzie A. Hubert, Grace A. Lindquist, Lihaokun Chen, Ashton M. Aleman, Gaurav A. Kamat, Valerie A. Niemann, Michaela Burke Stevens, Yagya N. Regmi, Shannon W. Boettcher, Adam C. Nielander, Thomas F. Jaramillo. Joule. 2023

Toward Carbon Monoxide Methanation at Mild Conditions on Dual-Site Catalysts. Wanghui Zhao, Gaomou Xu, Zhaochun He, Cheng Cai, Frank Abild-Pedersen, Tao Wang. Journal of the American Chemical Society. 2023

Insights into Active Sites and Mechanisms of Benzyl Alcohol Oxidation on Nickel–Iron Oxyhydroxide Electrodes.

Interpretable design of Ir-free trimetallic electrocatalysts for ammonia oxidation with graph neural networks. Hemanth Somarajan Pillai, Yi Li, Shih-Han Wang, Noushin Omidvar, Qingmin Mu, Luke EK Achenie, Frank Abild-Pedersen, Juan Yang, Gang Wu, Hongliang Xin. Nature Communication. 2023

Material Changes in Electrocatalysis: An In Situ/Operando Focus on the Dynamics of Cobalt-Based Oxygen Reduction and Evolution Catalysts. Melissa E. Kreider, Michaela Burke Stevens. ChemElectroChem. 2022

Studying, Promoting, Exploiting, and Predicting Catalyst Dynamics: the Next Frontier in Heterogeneous Catalysis. Steven Chavez, Baraa Werghi, Kenzi M Sanroman Gutierrez, Ruitian Chen, Supriya Lall, Matteo Cargnello. Journal of Physical Chemistry C. 2023

Colloidally Engineered Pd and Pt Catalysts Distinguish Surface-and Vapor-Mediated Deactivation Mechanisms. Jinwon Oh, Arik Beck, Emmett D Goodman, Luke T Roling , Anthony Boucly, Luca Artiglia, Frank Abild-Pedersen, Jeroen A van Bokhoven, Matteo Cargnello. ACS Catalysis. 2023

Selectivity of Electrochemical Ion Insertion into Manganese Dioxide Polymorphs. Evan Z. Carlson, William C. Chueh, J. Tyler Mefford, Michal Bajdich. ACS Applied Materials & Interfaces . 2022

Understanding the Stability of Manganese Chromium Antimonate Electrocatalysts through Multimodal In Situ and Operando Measurements. Melissa E. Kreider, Gaurav A. Kamat, Jose A. Zamora Zeledon, Lingze Wei, Dimosthenis Sokaras, Alessandro Gallo, Michaela Burke Stevens, Thomas Jaramillo. Journal of the American Chemical Society. 2022

A Versatile Li0.5FePO4 Reference Electrode for Nonaqueous Electrochemical Conversion Technologies. Eric J. McShane, Peter Benedek, Valerie A. Niemann, Sarah J. Blair, Gaurav A. Kamat, Adam C. Nielander, Thomas F. Jaramillo, Matteo Cargnello. ACS Energy Letters. 2022

Investigation of the Structure of Atomically Dispersed NiNx Sites in Ni and N-Doped Carbon Electrocatalysts by 61Ni Mössbauer Spectroscopy and Simulations. David M. Koshy, Md Delowar Hossain, Ryo Masuda, Yoshitaka Yoda, Leland B. Gee, Kabir Abiose, Huaxin Gong, Ryan Davis, Makoto Seto, Alessandro Gallo, Christopher Hahn, Michal Bajdich, Zhenan Bao, Thomas F. Jaramillo. JACS. 2022

Strategies for Modulating the Catalytic Activity and Selectivity of Manganese Antimonates for the Oxygen Reduction Reaction. Melissa E. Kreider, G.T. Kasun Kalhara Gunasooriya, Yunzhi Liu, Jose A. Zamora Zeledon, Eduardo Valle, Chengshuang Zhou, Joseph H. Montoya, Alessandro Gallo, Robert Sinclair, Jens K. Norskov, Michaela Burke Stevens, Thomas F. Jaramillo. ACS Catalysis. 2022

Acid anion electrolyte effects on platinum for oxygen and hydrogen electrocatalysis. Gaurav A. Kamat, Jose A. Zamora Zeledon, G. T. Kasun Kalhara Gunasooriya, Samuel M. Dull, Joseph T. Perryman, Jens K. Norskov, Michaela Burke Stevens, Thomas F. Jaramillo. Communications Chemistry. 2022

Electronic structure factors and the importance of adsorbate effects in chemisorption on surface alloys. Shikha Saini, Joakim Halldin Stenlid, Frank Abild-Pedersen. npj Computational Materials. 2022

Efficient and Stable Acidic Water Oxidation Enabled by Low-Concentration, High-Valence Iridium Sites. Xinjian Shi, Hong-Jie Peng, Thomas J. P. Hersbach, Yue Jiang, Jihyun Baek, Kirsten T. Winther, Dimosthenis Sokaras, Xiaolin Zheng, Michal Bajdich. ACS Energy Letters. 2022

Methods—A Practical Approach to the Reversible Hydrogen Electrode Scale. Jose Zamora Zeledon, Ariel Jackson, Michaela Burke Stevens, Gaurav Kamat, Thomas Jaramillo. . 2022

Origins of Wear-Induced Tungsten Corrosion Defects in Semiconductor Manufacturing during Tungsten Chemical Mechanical Polishing. Seung-Hoon Choi, Melissa E. Kreider, Adam C. Nielander, Michaela Burke Stevens, Gaurav Kamat, Ja Eung Koo, Ki Ho Bae, Hoyoung Kim, Il Young Yoon, Bo Un Yoon, Kihyun Hwang, Dong Un Lee, Thomas F. Jaramillo. Applied Surface Science. 2022

Enhancing the connection between computation and experiments in electrocatalysis. Joaquin Resasco, Frank Abild-Pedersen, Christopher Hahn, Zhenan Bao, Marc Koper, Thomas F Jaramillo. Nature Catalysis. 2022

Lithium-Mediated Electrochemical Nitrogen Reduction: Tracking Electrode–Electrolyte Interfaces via Time-Resolved Neutron Reflectometry. Sarah J. Blair, Mathieu Doucet, James F. Browning, Kevin Stone, Hanyu Wang, Candice Halbert, Jaime Aviles Acosta, Jose Zamora Zeledon, Adam C. Nielander, Alessandro Gallo, Thomas F. Jaramillo. ACS Energy Letters. 2022

Data-driven and constrained optimization of semi-local exchange and nonlocal correlation functionals for materials and surface chemistry. Kai Trepte, Johannes Voss. J. Comput. Chem.. 2022

Unraveling Electronic Trends in O* and OH* Surface Adsorption in the MO2 Transition-Metal Oxide Series. Benjamin M. Comer, Jiang Li, Frank Abild-Pedersen, Michal Bajdich, and Kirsten T. Winther . Journal of Physical Chemistry C. 2022

Local Structure of Sulfur Vacancies on the Basal Plane of Monolayer MoS2. Angel T. Garcia-Esparza, Sangwook Park, Hadi Abroshan, Oscar A. Paredes Mellone, John Vinson, Baxter Abraham, Taeho R. Kim, Dennis Nordlund, Alessandro Gallo, Roberto Alonso-Mori, Xiaolin Zheng, Dimosthenis Sokaras. ACS Nano. 2022

Cation-Dependent Multielectron Kinetics of Metal Oxide Splitting. Jaclyn R. Lunger, Naomi Lutz, Jiayu Peng, Michal Bajdich, Yang Shao-Horn. Chemistry of Materials . 2022

First-Row Transition Metal Antimonates for the Oxygen Reduction Reaction. G.T. Kasun Kalhara Gunasooriya, Melissa E. Kreider, Yunzhi Liu, Jose A. Zamora Zeledon, Zhenbin Wang, Eduardo Valle, An-Chih Yang, Alessandro Gallo, Robert Sinclair, Michaela Burke Stevens, Thomas F. Jaramillo, Jens K. Norskov. ACS Nano. 2022

Hubbard-corrected oxide formation enthalpies without adjustable parameters. Johannes Voss. J. Phys. Commun.. 2022

Catalytic Performance and Near-Surface X-ray Characterization of Titanium Hydride Electrodes for the Electrochemical Nitrate Reduction Reaction. Matthew J Liu, Jinyu Guo, Adam S Hoffman, Joakim Halldin Stenlid, Michael T Tang, Elizabeth R Corso, Kevin H Stone, Frank Abild-Pedersen, Simon R Bare, William A Tarpeh. Journal of the American Chemical Society. 2022

In Situ Studies of the Formation of MoP Catalysts and Their Structure under Reaction Conditions for Higher Alcohol Synthesis: The Role of Promoters and Mesoporous Supports. Eduardo Valle, Melis Duyar, Jonathan Snider, Samuel Regli, Magnus Ronning, Alessandro Gallo, Thomas Jaramillo. The Journal of Physical Chemistry C. 2022

Vernier template synthesis of molecular knots. Zoe Ashbridge, Elisabeth Kreidt, Lucian Pirvu, Fredrik Schaufelberger, Joakim Halldin Stenlid, Frank Abild-Pedersen, David A Leigh. Science. 2022

Characterization of a Dynamic Y2Ir2O7 Catalyst during the Oxygen Evolution Reaction in Acid. McKenzie A. Hubert, Alessandro Gallo, Yunzhi Liu, Eduardo Valle, Joel Sanchez, Dimosthenis Sokaras, Robert Sinclair, Laurie A. King, Thomas F. Jaramillo. The Journal of Physical Chemistry C. 2022

Colloidal Platinum–Copper Nanocrystal Alloy Catalysts Surpass Platinum in Low-Temperature Propene Combustion. Nadia Tahsini, An-Chih Yang, Verena Streibel, Baraa Werghi, Emmett D Goodman, Aisulu Aitbekova, Simon R Bare, Yuejin Li, Frank Abild-Pedersen, Matteo Cargnello. Journal of the American Chemical Society. 2022

Microkinetic modeling of propene combustion on a stepped, metallic palladium surface and the importance of oxygen coverage. Verena Streibel, Hassan Aljama, An-Chih Yang, Tej S Choksi, Roel S Sánchez-Carrera, Ansgar Schäfer, Yuejin Li, Matteo Cargnello, Frank Abild-Pedersen. ACS Catalysis. 2022

Assessing Density Functionals for Describing Methane Dissociative Chemisorption on Pt(110)-(2×1) Surface. Fenfei Wei, Egidius WF Smeets, Johannes Voss, Geert-Jan Kroes, Sen Lin, Hua Guo. Chinese Journal of Chemical Physics. 2021

Modeling Potential-Dependent Electrochemical Activation Barriers: Revisiting the Alkaline Hydrogen Evolution Reaction. Jiang Li, Joakim Halldin Stenlid, Thomas Ludwig, Philomena Schlexer Lamoureux, Frank Abild-Pedersen. Journal of the American Chemical Society. 2021

Efficient Screening of Bi–Metallic Electrocatalysts for Glycerol Valorization. Egon Campos dos Santos, Rafael B Araujo, Mikael Valter, German Salazar-Alvarez, Mats Johnsson, Michal Bajdich, Frank Abild-Pedersen, Lars Gunnar Moody Pettersson. Electrochimica Acta. 2021

Identifying higher oxygenate synthesis sites in Cu catalysts promoted and stabilized by atomic layer deposited Fe2O3. Arun S. Asundi , Sindhu S. Nathan , Jiyun Hong , Adam S. Hoffman , Makenna Pennel , Simon R. Bare, Stacey F. Bent. Journal of catalysis. 2021

Monolayer support control and precise colloidal nanocrystals demonstrate metal-support interactions in heterogeneous catalysts. Emmett D. Goodman , Arun S. Asundi , Adam S. Hoffman , Karen C. Bustillo , Jonathan F. Stebbins , Simon R. Bare, Stacey F. Bent, Matteo Cargnello. Advanced Materials. 2021

Combining artificial intelligence and physics-based modeling to directly assess atomic site stabilities: from sub-nanometer clusters to extended surfaces. Philomena Schlexer Lamoureux , Verena Streibel, Tej Choksi, Frank Abild-Pedersen. Physical Chemistry Chemical Physics. 2021

Chemical Modifications of Ag Catalyst Surfaces with Imidazolium Ionomers Modulate H2 Evolution Rates during Electrochemical CO2 Reduction. David M. Koshy, Sneha A. Akhade, Adam Shugar, Kabir Abiose, Jingwei Shi, Siwei Liang, James S. Oakdale, Stephen E. Weitzner, Joel B. Varley, Eric B. Duoss, Sarah E. Baker, Christopher Hahn, Zhenan Bao, Thomas F. Jaramillo. Journal of the American Chemical Society. 2021

Origin of Enhanced Water Oxidation Activity in an Iridium Single Atom Anchored on NiFe Oxyhydroxide Catalyst. Xueli Zheng, Jing Tang, Alessandro Gallo, Jose A. Garrido Torres, Xiaoyun Yu, Constantine J. Athanitis, Emily May Been, Peter Ercius, Haiyan Mao, Sirine C. Fakra, Chengyu Song, Ryan C. Davis, Jeffrey A. Reimer, John Vinson, Michal Bajdich, Yi Cui. Proceedings of the National Academy of Sciences. 2021

MCML: combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation. Kris Brown, Yasheng Maimaiti, Kai Trepte, Thomas Bligaard, Johannes Voss. Journal of Computational Chemistry. 2021

Achieving industrial ammonia synthesis rates at near-ambient conditions through modified scaling relations on a confined dual site. Tao Wang, Frank Abild-Pedersen. Proceedings of the National Academy of Sciences. 2021

Probing the Effects of Acid Electrolyte Anions on Electrocatalyst Activity and Selectivity for the Oxygen Reduction Reaction. Zamora Zeledon, Jose A., Kamat, Gaurav Ashish, Gunasooriya, G. T. Kasun, Norskov, Jens K., Stevens, Michaela Burke, Jaramillo, Thomas F.. ChemElectroChem. 2021

Insights and comparison of structure–property relationships in propane and propene catalytic combustion on Pd-and Pt-based catalysts. An-Chih Yang , Verena Streibel , Tej S Choksi , Hassan Aljama , Baraa Werghi , Simon R Bare , Roel S Sánchez-Carrera, Ansgar Schäfer , Yuejin Li , Frank Abild-Pedersen , Matteo Cargnello. Journal of Catalysis. 2021

Understanding Degradation Mechanisms in SrIrO3 Oxygen Evolution Electrocatalysts: Chemical and Structural Microscopy at the Nanoscale. Ben-Naim, Micha, Liu, Yunzhi, Burke Stevens, Michaela, Lee, Kyuho, Wette, Melissa R., Boubnov, Alexey, Trofimov, Artem, Ievlev, Anton V., Belianinov, Alex, Davis, Ryan C., Clemens, Bruce M., Bare, Simon R., Hikita, Yasuyuki, Hwang, Harold Y., Higgins, Drew C., Sinclair, Robert, Jaramillo, Thomas F.. Advanced Functional Materials. 2021

Size-controlled nanocrystals reveal spatial dependence and severity of nanoparticle coalescence and Ostwald ripening in sintering phenomena. Emmett D. Goodman, Evan Z. Carlson, Elisabeth M. Dietze, Nadia Tahsini, Arun Johnson, Aisulu Aitbekova, Temy Nguyen Taylor, Philipp N. Plessow and Matteo Cargnello. Nanoscale. 2021

Theory-Aided Discovery of Metallic Catalysts for Selective Propane Dehydrogenation to Propylene. Tao Wang, Xinjiang Cui, Kirsten T Winther, Frank Abild-Pedersen, Thomas Bligaard, Jens K Nørskov. ACS Catalysis. 2021

Phosphate-passivated mordenite for tandem-catalytic conversion ofsyngas to ethanol or acetic acid. Upham, D. Chester, Orazov, Marat, Jaramillo, Thomas F.. Journal of Catalysis. 2021

Isolating the Electrocatalytic Activity of a Confined NiFe Motif within Zirconium Phosphate. Joel Sanchez , Michaela Burke Stevens , Alexandra R. Young, Alessandro Gallo , Meng Zhao , Yunzhi Liu , Mario V. Ramos‐Garcés , Micha Ben‐Naim , Jorge L. Colón , Robert Sinclair, Laurie A. King, Michal Bajdich, Thomas F. Jaramillo. Adv. Energy Mater.. 2021

Bridging thermal catalysis and electrocatalysis: Catalyzing CO2 conversion with carbon‐based materials. David M. Koshy, Sindhu Nathan, Arun Asundi, Ahmed Abdellah, Samuel Dull, David Cullen, Drew Higgins, Zhenan Bao, Stacey Bent, Thomas F. Jaramillo. Angewandte Chemie International Edition. 2021

Epitaxial Stabilization and Oxygen Evolution Reaction Activity of Metastable Columbite Iridium Oxide. Kyuho Lee, Raul A. Flores, Yunzhi Liu, Bai Yang Wang, Yasuyuki Hikita, Robert Sinclair, Michal Bajdich, Harold Y. Hwang. ACS Applied Energy Materials. 2021

Identification of earth-abundant materials for selective dehydrogenation of light alkanes to olefins. Tao Wang, Guomin Li, Xinjiang Cui, Frank Abild-Pedersen. Proceedings of the National Academy of Sciences. 2021

Operando Study of Thermal Oxidation of Monolayer MoS2. Sangwook Park, Angel T. Garcia-Esparza, Hadi Abroshan, Baxter Abraham, John Vinson, Alessandro Gallo, Dennis Nordlund, Joonsuk Park, Taeho Roy Kim, Lauren Vallez, Roberto Alonso-Mori, Dimosthenis Sokaras, Xiaolin Zheng. Advanced Science. 2021

Impurity control in catalyst design: The role of sodium in promoting and stabilizing Co and Co2C for syngas conversion. Arun S. Asundi , Adam S. Hoffman , Sindhu S. Nathan, Alexey Boubnov , Simon R. Bare, Stacey F. Bent. ChemCatChem. 2021

Tuning the electronic structure of Ag-Pd alloys to enhance performance for alkaline oxygen reduction. José A. Zamora Zeledón, Michaela Burke Stevens, G. T. Kasun Kalhara Gunasooriya, Alessandro Gallo, Alan T. Landers, Melissa E. Kreider, Christopher Hahn, Jens K. Nørskov, Thomas F. Jaramillo. Nature Communication. 2021

Understanding Support Effects of ZnO-Promoted Co Catalysts for Syngas Conversion to Alcohols Using Atomic Layer Deposition. Sindhu S. Nathan, Arun S. Asundi , Joseph A. Singh , Adam S. Hoffman , Alexey Boubnov , Jiyun Hong , Simon R. Bare, Stacey F. Bent. ChemCatChem. 2021

Understanding Selectivity in CO2 Hydrogenation to Methanol for MoP Nanoparticle Catalysts Using In Situ Techniques. Melis S. Duyar, Alessandro Gallo , Samuel K. Regli, Jonathan L. Snider, Joseph A. Singh , Eduardo Valle, Joshua McEnaney, Stacey F. Bent , Magnus Rønning, Thomas F. Jaramillo. Catalysts. 2021

CO as a Probe Molecule to Study Surface Adsorbates during Electrochemical Oxidation of Propene. Anna Winiwarter, Michael J. Boyd , Soren B. Scott, Drew C. Higgins , Brian Seger, Ib Chorkendorff, Thomas F. Jaramillo. ChemElectroChem. 2021

Tuning electrochemially driven surface transformation in atomically flat LaNiO3 thin films for enhanced water electrolysis.

Understanding Degradation Mechanisms in SrIrO3 Oxygen Evolution Electrocatalysts: Chemical and Structural Microscopy at the Nanoscale. Micha Ben-Naim, Yunzhi Liu, Michaela Burke Stevens, Kyuho Lee, Melissa R. Wette, Alexey Boubnov, Artem A. Trofimov, Anton V. Ievlev, Alex Belianinov, Ryan C. Davis, Bruce M. Clemens, Simon R. Bare, Yasuyuki Hikita, Harold Y. Hwang, Drew C. Higgins, Robert Sinclair, Thomas F. Jaramillo. Advanced Functional Materials . 2021

A Bayesian framework for adsorption energy prediction on bimetallic alloy catalysts. Osman Mamun, Kirsten T. Winther, Jacob R. Boes, Thomas Bligaard. npj Computational Materials. 2020

Nanosized Zirconium Porphyrinic Metal–Organic Frameworks that Catalyze the Oxygen Reduction Reaction in Acid. Gan Chen, Michaela Burke Stevens, Yunzhi Liu, Laurie A. King, Jihye Park, Taeho Roy Kim, Robert Sinclair, Thomas F. Jaramillo, Zhenan Bao. Small Methods. 2020

Identifying factors controlling the selective ethane dehydrogenation on Pt-based catalysts from DFT based micro-kinetic modeling. Tao Wang, Frank Abild-Pedersen. Journal of Energy Chemistry. 2021

Acidic Oxygen Evolution Reaction Activity–Stability Relationships in Ru-Based Pyrochlores. McKenzie A. Hubert, Anjli M. Patel, Alessandro Gallo, Yunzhi Liu, Eduardo Valle, Micha Ben-Naim, Joel Sanchez, Dimosthenis Sokaras, Robert Sinclair, Jens K. Nørskov, Laurie A. King, Michal Bajdich, Thomas F. Jaramillo. ACS Catal.. 2020

Enhanced alcohol production over binary Mo/Co carbide catalysts in syngas conversion. Arun S. Asundi, Adam S.Hoffman, Miaofang Chi, Sindhu S.Nathan, Alexey Boubnov, Jiyun Hong , Simon R. Bare, Stacey F. Bent. Journal of Catalysis. 2020

Direct Characterization of Atomically Dispersed Catalysts: Nitrogen‐Coordinated Ni Sites in Carbon‐Based Materials for CO2 Electroreduction. David M. Koshy, Alan T. Landers, David A. Cullen, Anton V. Ievlev, Harry M. Meyer III, Christopher Hahn, Zhenan Bao, Thomas F. Jaramillo. Advanced Energy Materials. 2020

Enhanced CO tolerance of Pt clusters supported on graphene with lattice vacancies. Yuji Hamamoto, Sasfan Arman Wella , Kouji Inagaki, Frank Abild-Pedersen, Thomas Bligaard, Ikutaro Hamada, Yoshitada Morikawa. Physical Review B. 2020

Two-Dimensional Conductive Ni-HAB as a Catalyst for the Electrochemical Oxygen Reduction Reaction. Jihye Park, Zhihua Chen, Raul A. Flores, Gustaf Wallnerström, Ambarish Kulkarni, Jens K. Nørskov, Thomas F. Jaramillo, Zhenan Bao. ACS Applied Materials & Interfaces. 2020

Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au(111). Nick Gerrits, Jan Geweke, Egidius W.F. Smeets, Johannes Voss, Alec M. Wodtke, Geert-Jan Kroes. The Journal of Physical Chemistry C. 2020

Active Learning Accelerated Discovery of Stable Iridium-oxide Polymorphs for the Oxygen Evolution Reaction. Raul A. Flores, Christopher Paolucci, Kirsten T. Winther, Ankit Jain, Jose Antonio Garrido Torres, Muratahan Aykol, Joseph H. Montoya, Jens K. Nørskov, Michal Bajdich, Thomas Bligaard. Journal of Chemistry of Materials. 2020

Revealing the structure of a catalytic combustion active-site ensemble combining uniform nanocrystal catalysts and theory insights. An-Chih Yang, Tej Choksi, Verena Streibel, Hassan Aljama, Cody J Wrasman, Luke T Roling, Emmett D Goodman, Dionne Thomas, Simon R Bare, Roel S Sánchez-Carrera, Ansgar Schäfer, Yuejin Li, Frank Abild-Pedersen, Matteo Cargnello. Proceedings of the National Academy of Sciences. 2020

Electric Field Effects in Oxygen Reduction Kinetics: Rationalizing pH Dependence at the Pt(111), Au(111) and Au(100) Electrodes. Sara R. Kelly, Charlotte Kirk, Karen Chan, Jens K. Nørskov. Journal of Physical chemistry C. 2020

Highly Active Bifunctional Oxygen Electrocatalytic Sites Realized in Ceria–Functionalized Graphene. Simranjit Grewal, Angela Macedo Andrade, Ziqi Liu, Jose Antonio Garrido Torres, Art J. Nelson, Ambarish Kulkarni, Michal Bajdich, Min Hwan Lee. Advanced Sustainable Systems . 2020

Nitride or Oxynitride? Elucidating the Composition–Activity Relationships in Molybdenum Nitride Electrocatalysts for the Oxygen Reduction Reaction. Melissa E. Kreider, Michaela Burke Stevens, Yunhzi Liu, Anjli M. Patel, Michael J. Statt, Brenna M. Gibbons, Alessandro Gallo , Micha Ben-Naim, Apurva Mehta, Ryan C. Davis, Anton V. Levlev, Jens K. Nørskov , Robert Sinclair, Laurie A. King, Thomas F. Jaramillo. Chemistry of Materials. 2020

Low-pressure methanol synthesis from CO2 over metal-promoted Ni-Ga intermetallic catalysts. Melis S. Duyar, Alessandro Gallo, Jonathan L. Snider, Thomas F. Jaramillo. Journal of CO2 Utilization. 2020

In Situ X-Ray Absorption Spectroscopy Disentangles the Roles of Copper and Silver in a Bimetallic Catalyst for the Oxygen Reduction Reaction. Brenna M. Gibbons, Melissa Wette, Michaela Burke Stevens, Ryan C. Davis, Samira Siahrostami, Melissa E. Kreider, Apurva Mehta, Drew C. Higgins, Bruce M. Clemens, Thomas F. Jaramillo. Chemistry of Materials. 2020

Predicting metal–metal interactions. II. Accelerating generalized schemes through physical insights. Tej S. Choksi, Verena Streibel, Frank Abild-Pedersen. The Journal of Chemical Physics. 2020

Predicting metal–metal interactions. I. The influence of strain on nanoparticle and metal adlayer stabilities. verena Streibel, Tej S. Choksi, Frank Abild-Pedersen. The Journal of Chemical Physics. 2020

Excited state charge distribution and bond expansion of ferrous complexes observed with femtosecond valence-to-core x-ray emission spectroscopy. Kathryn Ledbetter, Marco E Reinhard, Kristjan Kunnus, Alessandro Gallo, Alexander Britz, Elisa Biasin, James M Glownia, Silke Nelson, Tim B Van Driel, Clemens Weninger, Diana B Zederkof, Kristoffer Haldrup, Amy A Cordones, Kelly J Gaffney, Dimosthenis Sokaras, Roberto Alonso-Mori. The Journal of Chemical Physics. 2020

Micro-Kinetic Model of Electrochemical Carbon Dioxide Reduction over Platinum in Non-Aqueous Solvents. Brian Andrew Rohr, Aayush R. Singh, Joseph A Gauthier, Michale John Statt, Jens K. Nørskov. Physical Chemistry Chemical Physics. 2020

Interpreting Tafel Behavior of Consecutive Electrochemical Reactions through Combined Thermodynamic and Steady State Microkinetic Approaches. J. Tyler Mefford, Zhenghang Zhao, Michal Bajdich, William C. Chueh. Energy & Environmental Science. 2020

Mechanisms of two-electron and four-electron electrochemical oxygen reduction reactions at nitrogen-doped reduced graphene oxide. HW Kim, VJ Bukas, H Park, S Park, KM Diederichsen, J Lim, YH Cho, J Kim, W Kim, TH Han, J Voss, AC Luntz, BD McCloskey. ACS Catalysis. 2020

Confined local oxygen gas promotes electrochemical water oxidation to hydrogen peroxide. Chuan Xia, Seoin Back, Stefan Ringe, Kun Jiang, Fanhong Chen, Xiaoming Sun , Samira Siahrostami, Karen Chan, Haotian Wang. Nature Catalysis. 2020

Morphology control of metal-modified zirconium phosphate support structures for the oxygen evolution reaction. Mario V. Ramos-Garcés, Joel Sanchez, Kálery La Luz-Rivera, Daniel E. Del Toro-Pedrosa, Thomas F. Jaramillo, Jorge L. Colón. Dalton Transactions. 2020

Understanding Structure-Property Relationships of MoO3-Promoted Rh Catalysts for Syngas Conversion to Alcohols. Arun Somayaji Asundi, Adam S. Hoffman, Pallavi Bothra, Alexey Boubnov, Fernando Vila, Nuoya Yang, Joseph A. Singh, Li Zeng, James A. Raiford, Frank Abild-Pedersen, Simon R. Bare, Stacey F. Bent. Journal of American Chemical Society. 2019

Soft X-ray spectroscopy with transition-edge sensors at Stanford Synchrotron Radiation Lightsource beamline 10-1. Sang-Jun Lee, Charles J Titus, Roberto Alonso Mori, Michael L Baker, Douglas A Bennett, Hsiao-Mei Cho, William B Doriese, Joseph W Fowler, Kelly J Gaffney, Alessandro Gallo, Johnathon D Gard, Gene C Hilton, Hoyoung Jang, Young Il Joe, Christopher J Kenney, Jason Knight, Thomas Kroll, Jun-Sik Lee, Dale Li, Donghui Lu, Ronald Marks, Michael P Minitti, Kelsey M Morgan, Hirohito Ogasawara, Galen C O’Neil, Carl D Reintsema, Daniel R Schmidt, Dimosthenis Sokaras, Joel N Ullom, Tsu-Chien Weng, Christopher Williams, Betty A Young, Daniel S Swetz, Kent D Irwin, Dennis Nordlund. Review of Scientific Instruments. 2019

Ni5Ga3 catalysts for CO2 reduction to methanol: Exploring the role of Ga surface oxidation/reduction on catalytic activity. Alessandro Gallo, Jonathan L. Snider, Dimosthenis Sokaras, Dennis Nordlund, Thomas Kroll, Hirohito Ogasawara, Libor Kovarik, Melis S. Duyar, Thomas F. Jaramillo. Applied Catalysis B: Environmental. 2020

Accessing the C–C transition state energy on transition metals. Hassan Aljama, Frank Abild-Pedersen. Physical Chemistry Chemical Physics. 2019

A non-precious metal hydrogen catalyst in a commercial polymer electrolyte membrane electrolyser. Laurie A. King, McKenzie A. Hubert, Christopher Capuano, Judith Manco, Nemanja Danilovic, Eduardo Valle, Thomas R. Hellstern, Katherine Ayers, Thomas F. Jaramillo. Nature Nanotechnology. 2019

Surface Engineering of 3D Gas Diffusion Electrodes for High‐Performance H2 Production with Nonprecious Metal Catalysts . Joel Sanchez , Thomas R. Hellstern, Laurie A. King, Thomas F. Jaramillo. Advanced Energy Materials. 2019

Selective high-temperature CO2 electrolysis enabled by oxidized carbon intermediates. Theis L. Skafte, Zixuan Guan, Michael L. Machala, Chirranjeevi B. Gopal, Matteo Monti, Lev Martinez, Eugen Stamate, Simone Sanna, Jose A. Garrido Torres, Ethan J. Crumlin, Max García-Melchor, Michal Bajdich, William C. Chueh, Christopher Graves. Nature Energy. 2019

A Two-Dimensional MoS2 Catalysis Transistor by Solid-State Ion Gating Manipulation and Adjustment (SIGMA). Yecun Wu, Stefan Ringe, Chun-Lan Wu, Wei Chen, Ankun Yang, Hao Chen, Michael Tang, Guangmin Zhou, Harold Y. Hwang, Karen Chan, Yi Cui. Nano Letters. 2019

ZnO As an Active and Selective Catalyst for Electrochemical Water Oxidation to Hydrogen Peroxide. Sara R. Kelly, Xinjian Shi, Seoin Back, Lauren Vallez, So Yeon Park, Samira Siahrostami, Xiaolin Zheng, Jens K. Nørskov. ACS Catalysis. 2019

Highly selective oxygen reduction to hydrogen peroxide on transition metal single atom coordination. Kun Jiang, Seoin Back, Austin J. Akey, Chuan Xia, Yongfeng Hu, Wentao Liang, Diane Schaak, Eli Stavitski, Jens K. Nørskov, Samira Siahrostami, Haotian Wang. Nature Communications. 2019

Systematic Investigation of Iridium-Based Bimetallic Thin Film Catalysts for the Oxygen Evolution Reaction in Acidic Media Authors. Alaina L. Strickler, Raul A. Flores, Laurie A. King, Jens K. Nørskov, Michal Bajdich, Thomas F. Jaramillo. ACS Applied Materials and Interfaces. 2019

Catalyst deactivation via decomposition into single atoms and the role of metal loading. Emmett D. Goodman, Aaron C. Johnston-Peck, Elisabeth M. Dietze, Cody J. Wrasman, Adam S. Hoffman, Frank Abild-Pedersen, Simon R. Bare, Philipp N. Plessow , Matteo Cargnello . Nature Catalysis. 2019

Strategies toward Selective Electrochemical Ammonia Synthesis. Aayush Singh, Brian Andrew Rohr, Michael Statt, Jay A Schwalbe, Matteo Cargnello , Jens K. Nørskov. ACS Catalysis. 2019

Adsorption on transition metal surfaces: Transferability and accuracy of DFT using the ADS41 dataset. Shaama Mallikarjun Sharada, Rasmus K. B. Karlsson, Yasheng Maimaiti, Johannes Voss, Thomas Bligaard. Physical Review B. 2019

Electro-Oxidation of Methane on Platinum under Ambient Conditions. Michael J. Boyd, Allegra A. Latimer, Colin F. Dickens, Adam C. Nielander, Christopher Hahn, Jens K. Nørskov, Drew C. Higgins, Thomas F. Jaramillo. ACS Catalysis. 2019

Practical Considerations for Continuum Models Applied to Surface Electrochemistry. Joseph A. Gauthier , Colin F. Dickens, Stefan Ringe, Karen Chan. ChemPhysChem. 2019

Precious Metal-Free Nickel Nitride Catalyst for the Oxygen Reduction Reaction. Melissa E. Kreider, Alessandro Gallo, Seoin Back, Yunzhi Liu, Samira Siahrostami, Dennis Nordlund, Robert Sinclair, Jens K. Nørskov, Laurie A. King, Thomas F. Jaramillo. ACS Applied Materials Interfaces. 2019

Insights into the Electrochemical Oxygen Evolution Reaction with ab Initio Calculations and Microkinetic Modeling: Beyond the Limiting Potential Volcano. Colin F. Dickens, Charlotte Kirk, Jens K. Nørskov. Journal of Physical Chemistry C. 2019

High-throughput screening of solid-state Li-ion conductors using lattice-dynamics descriptors. Sokseiha Muy, Johannes Voss, Roman Schlem, Raimund Koerver, Stefan J. Sedlmaier, Filippo Maglia, Peter Lamp, Wolgang G. Zeier, Yang Shao-Horn. iScience. 2019

Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111). Egidius W. F. Smeets, Johannes Voss, Geert-Jan Kroes. Journal of Physical Chemistry A. 2019

pH effects on hydrogen evolution and oxidation over Pt(111): Insights from first principles. Philomena Schlexer Lamoureux, Aayush Singh, Karen Chan. ACS Catalysis. 2019

Trends in Oxygen Electrocatalysis of 3d-Layered (Oxy)(Hydro)Oxides. Zhenghang Zhao, Philomena Schlexer Lamoureux, Ambarish Kulkarni, Michal Bajdich. ChemCatChem. 2019

Catalysis-Hub.org, an open electronic structure database for surface reactions. Kirsten T. Winther, Max J. Hoffmann, Jacob R. Boes, Osman Mamun, Michal Bajdich, Thomas Bligaard. Nature Scientific Data. 2019

High-throughput calculations of catalytic properties of bimetallic alloy surfaces. Osman Mamun, Kirsten T. Winther, Jacob R. Boes, Thomas Bligaard. Scientific Data . 2019

Electrolyte Effects on the Stability of Ni-Mo Cathodes for the Hydrogen Evolution Reaction.. Wijten, Jochem H J, Riemersma, Romy L, Gauthier, Joseph, Mandemaker, Laurens D B, Verhoeven, M W G M Tiny, Hofmann, Jan P, Chan, Karen, Weckhuysen, Bert M. ChemSusChem. 2019

Machine Learning for Computational Heterogeneous Catalysis. Philomena Schlexer Lamoureux, Kirsten Winther, Jose Antonio Garrido Torres , Verena Streibel, Meng Zhao, Michal Bajdich, Frank Abild-Pedersen, Thomas Bligaard. ChemCatChem. 2019

Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model. José A. Garrido Torres, Paul C. Jennings, Martin H. Hansen, Jacob R. Boes, Thomas Bligaard. Physical Review Letters. 2019

Multi-ion Conduction in Li3OCl Glass Electrolytes. Hendrik H. Heenen, Johannes Voss, Christoph Scheurer, Karsten Reuter, Alan C. Luntz. Journal of Physical Chemistry Letters. 2019

The Role of Aluminum in Promoting Ni–Fe–OOH Electrocatalysts for the Oxygen Evolution Reaction. Jon G. Baker, Joel R Schneider, Jose Antonio Garrido Torres, Joseph A Singh, Adriaan JM Mackus, Michal Bajdich, Stacey F Bent. ACS Applied Energy Materials. 2019

Predicting Adsorption Properties of Catalytic Descriptors on Bimetallic Nanoalloys with Site-Specific Precision. Tej S Choksi, Luke T Roling, Verena Streibel, Frank Abild-Pedersen. The Journal of Physical Chemistry Letters. 2019

Revealing the synergy between oxide and alloy phases on the performance of bimetallic In-Pd catalysts for CO2 hydrogenation to methanol. Jonathan Leon Snider, Verena Streibel, McKenzie Austin Hubert, Tej S Choksi, Eduardo Valle, David Chester Upham, Julia Schumann, Melis Seher Duyar, Alessandro Gallo, Frank Abild-Pedersen, Thomas F Jaramillo. ACS Catalysis. 2019

Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation. Jacob R. Boes, Osman Mamun, Kirsten T. Winther, Thomas Bligaard. Journal of Physical Chemistry A. 2019

A coordination-based model for transition metal alloy nanoparticles. Luke T Roling, Tej Choksi, Frank Abild-Pedersen. Nanoscale. 2019

Enhancing Electrocatalytic Water Splitting by Strain Engineering. Bo You , Michael T. Tang , Charlie Tsai, Frank Abild‐Pedersen, Xiaolin Zheng, Hong Li. Advanced Materials. 2019

Selective and Efficient Gd-Doped BiVO4 Photoanode for Two-Electron Water Oxidation to H2O2. Ji Hyun Baek, Thomas Mark Gill, Hadi Abroshan, Sangwook Park, Xinjian Shi, Jens K. Nørskov, Samira Siahrostami, Xiaolin Zhen. ACS Energy Letters. 2019

Development of MoP catalysts for higher alcohol synthesis from syngas by exploiting support and promoter effects. Iris C. ten Have, Eduardo Valle, Alessandro Gallo, Jonathan L. Snider, Melis S. Duyar, Thomas F. Jaramillo. Energy Technology. 2019

Identification of the active complex for CO oxidation over single-atom Ir-on-MgAl2O4 catalysts. Yubing Lu, Jiamin Wang, Liang Yu, Libor Kovarik, Xiwen Zhang, Adam S. Hoffman, Alessandro Gallo, Simon R. Bare, Dimosthenis Sokaras, Thomas Kroll, Vanessa Dagle, Hongliang Xin, Ayman M. Karim. Nature Catalysis. 2019

Role of Co2C in ZnO-promoted Co Catalysts for Alcohol Synthesis from Syngas. Joseph A. Singh, Adam S. Hoffman, Julia Schumann, Alexey Boubnov, Arun S. Asundi, Sindhu S. Nathan, Jens Nørskov, Simon R. Bare, Stacey F. Bent. ChemCatChem. 2018

Probing Atomic Distributions in Mono- and Bimetallic Nanoparticles by Supervised Machine Learning. Janis Timoshenko, Cody J. Wrasman, Mathilde Luneau, Tanya Shirman, Matteo Cargnello, Simon R. Bare, Joanna Aizenberg, Cynthia M. Friend, Anatoly I. Frenkel. Nano Letters. 2019

CaSnO3: An Electrocatalyst for Two-Electron Water Oxidation Reaction to Form H2O2. So Yeon Park, Hadi Abroshan, Xinjian Shi, Hyun Suk Jung, Samira Siahrostami, Xiaolin Zheng. ACS Energy Letters. 2019

An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces. Colin F. Dickens, Joseph H Montoya, Ambarish R Kulkarni, Michal Bajdich, Jens K. Nørskov . Surface Science. 2019

Combining Experiment and Theory to Unravel the Mechanism of Two-Electron Oxygen Reduction at a Selective and Active Co-Catalyst. Vanessa Bukas, Hyo Won Kim, Robert Sengpiel, Kristian Knudsen, Johannes Voss, Bryan McCloskey, Alan Luntz. ACS Catalysis. 2018

Comparison of Sintering by Particle Migration and Ripening through First-Principles-Based Simulations. Elisabeth M. Dietze, Frank Abild-Pedersen, Philipp N. Plessow. The Journal of Physical Chemistry C. 2018

In situ observation of phase changes of a silica-supported cobalt catalyst for the Fischer-Tropsch process by the development of a synchrotron-compatible in situ/operando powder X-ray diffraction cell. Adam S. Hoffman , Joseph A. Singh, Stacey F. Bent, Simon R. Bare. Journal of Synchrotron Radiation. 2018

Theoretical and Experimental Studies of CoGa Catalysts for the Hydrogenation of CO2 to Methanol. Joseph A. Singh, Ang Cao, Julia Schumann, Tao Wang, Jens K. Nørskov, Frank Abild-Pedersen, Stacey F. Bent. Catalysis Letters. 2018

Strongly Modified Scaling of CO Hydrogenation in Metal Supported TiO Nanostripes. Robert Sandberg , Martin H. Hansen, Jens K. Nørskov , Frank Abild-Pedersen, Michal Bajdich. ACS Catalysis. 2018

Synthesis of Colloidal Pd/Au Dilute Alloy Nanocrystals and Their Potential for Selective Catalytic Oxidations. Cody J. Wrasman, Alexey Boubnov, Andrew R. Riscoe, Adam S. Hoffman, Simon R. Bare, Matteo Cargnello. Journal of American Chemical Society. 2018

Mechanistic Insights into the Synthesis of Higher Alcohols from Syngas on CuCo Alloys. Ang Cao, Julia Schumann, Tao Wang, Linan Zhang, Jianping Xiao, Pallavi Bothra, Yuan Liu, Frank Abild-Pedersen, Jens K Nørskov. ACS Catalysis. 2018

Tuning Methane Activation Chemistry on Alkaline Earth Metal Oxides by Doping. Hassan Aljama, Jens K Nørskov, Frank Abild-Pedersen. The Journal of Physical Chemistry C. 2018

Discovery of a highly active molybdenum phosphide catalyst for methanol synthesis from CO and CO2. Melis S. Duyar, Charlie Tsai, Jonathan L. Snider, Joseph Singh, Alessandro Gallo, Jong Suk Yoo, Andrew J. Medford, Frank Abild-Pedersen, Felix Studt, Jakob Kibsgaard, Stacey Bent, Jens K. Nørskov, Thomas F. Jaramillo. Angewandte Chemie. 2018

Low-Temperature Methane Partial Oxidation to Syngas with Modular Nanocrystal Catalysts. Emmett Goodman, Allegra A. Latimer, An-Chih Yang, Liheng Wu, Nadia Tahsini, Frank Abild-Pedersen, Matteo Cargnello. ACS Applied Nano Materials. 2018

Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer. Leanne D. Chen, Michal Bajdich, J. Mark P. Martirez, Caroline M. Krauter, Joseph A. Gauthier, Emily A. Carter, Alan C. Luntz, Karen Chan, Jens K. Nørskov. Nature Communications. 2018

Direct Methane to Methanol: The Selectivity-Conversion Limit and Design Strategies. Allegra A. Latimer, Arvin Kakekhani, Ambarish Kulkarni, Jens K. Nørskov. ACS Catalysis. 2018

Theoretical investigation of methane oxidation on Pd (111) and other metallic surfaces. Jong Suk Yoo, Julia Schumann, Felix Studt, Frank Abild-Pedersen, Jens K Nørskov. The Journal of Physical Chemistry C. 2018

Designing Boron Nitride Islands in Carbon Materials for Efficient Electrochemical Synthesis of Hydrogen Peroxide. Shucheng Chen, Zhihua Chen, Samira Siahrostami, Drew Higgins, Dennis Nordlund, Dimosthenis Sokaras, Taeho Roy Kim, Yunzhi Liu, Xuzhou Yan, Elisabeth Nilsson, Robert Sinclair, Jens K. Norskov, Thomas F. Jaramillo, Zhenan Bao. Journal of the American Chemical Society. 2018

On the Nature of Lone Pair–Surface Bonds and Their Scaling Relations. Arvin Kakekhani, Luke T. Roling, Ambarish Kulkarni, Allegra A. Latimer, Hadi Abroshan, Julia Schumann, Hassan Aljama, Samira Siahrostami, Sohrab Ismail-Beigi, Frank Abild-Pedersen, Jens K. Nørskov. Inorganic Chemistry. 2018

Computational Design of Active Site Structures with Improved Transition-State Scaling for Ammonia Synthesis. Aayush Singh, Joseph H. Montoya, Brian Andrew Rohr, Charlie Tsai , Aleksandra Vojvodic, Jens K. Nørskov. ACS Catalysis. 2018

SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces. Shaama Mallikarjun Sharada, Thomas Bligaard, Alan C. Luntz, Geert-Jan Kroes, Jens K. Nørskov. The Journal of Physical Chemistry C. 2017

Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO3 oxides. Joseph H. Montoya, Andrew Doyle, Jens K. Nørskov, Aleksandra Vojvodic. Physical Chemistry Chemical Physics. 2018

The Role of Sodium in Tuning Product Distribution in Syngas Conversion by Rh Catalysts.

Spin Uncoupling in Chemisorbed OCCO and CO2–Two High-Energy Intermediates in Catalytic CO2 Reduction. Svante Hedström, Egon Campos Dos Santos, Chang Liu, Karen Chan, Frank Abild-Pedersen, Lars GM Pettersson. The Journal of Physical Chemistry C. 2018

Copper Silver Thin Films with Metastable Miscibility for Oxygen Reduction Electrocatalysis in Alkaline Electrolytes. Drew Higgins, Melissa Wette, Brenna M. Gibbons, Samira Siahrostami, Christopher Hahn, Maria Escudero-Escribano, Max Garcia-Melchor, Zachary Ulissi, Ryan C. Davis, Apurva Mehta, Bruce M. Clemens, Jens K. Nørskov, Thomas F. Jaramillo. ACS Applied Energy Materials. 2018

Structure‐Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability. Luke T Roling, Frank Abild‐Pedersen. ChemCatChem. 2018

Selectivity of synthesis gas conversion to C2+ oxygenates on fcc (111) transition metal surfaces. Julia Schumann, Andrew J Medford, Jong Suk Yoo, Zhi-Jian Zhao, Pallavi Bothra, Ang Cao, Felix Studt, Frank Abild-Pedersen, Jens K Norskov. ACS Catalysis. 2018

Generic approach to access barriers in dehydrogenation reactions. Liang Yu, Laia Vilella, Frank Abild-Pedersen. Communications Chemistry. 2018

High-efficiency oxygen reduction to hydrogen peroxide catalysed by oxidized carbon materials. Zhiyi Lu, Guangxu Chen, Samira Siahrostami, Zhihua Chen, Kai Liu, Jin Xie, Lei Liao, Tong Wu, Dingchang Lin, Yayuan Liu, Thomas F. Jaramillo, Jens K. Nørskov, Yi Cui. Nature Catalysis. 2018

Engineering Ru@Pt Core-Shell Catalysts for Enhanced Electrochemical Oxygen Reduction Mass Activity and Stability. Ariel Jackson, Alaina Strickler, Drew Higgins, Thomas F. Jaramillo. Nanomaterials. 2018

Defective Carbon-Based Materials for the Electrochemical Synthesis of Hydrogen Peroxide. Shucheng Chen, Zhihua Chen, Samira Siahrostami, Taeho Roy Kim, Dennis Nordlund, Dimosthenis Sokaras, Stanislaw Nowak, John W. F. To, Drew Higgins, Robert Sinclair, Jens K. Nørskov, Thomas F. Jaramillo, Zhenan Bao. ACS Sustainable Chemistry & Engineering. 2018

Formic Acid Dissociative Adsorption on NiO(111): Energetics and Structure of Adsorbed Formate. Wei Zhao, Andrew D. Doyle, Sawyer E. Morgan, Michal Bajdich, Jens K. Nørskov, Charles T. Campbell. The Journal of Physical Chemistry C. 2017

Cation-exchanged zeolites for the selective oxidation of methane to methanol . Ambarish Kulkarni, Zhi-Jian Zhao, Samira Siahrostami, Jens K Norskov, Felix Studt. Catalysis Science & Technology. 2017

High-efficiency Oxygen Reduction to Hydrogen Peroxide Catalyzed by Oxidized Carbon Materials . Zhiyi Lu, Guangxu Chen, Samira Siahrostami, Zhihua Chen, Kai Liu, Jin Xie, Lei Liao, Dingchang Lin, Yayuan Liu, Thomas F. Jaramillo, Jens K. Nørskov, Yi Cui. Nature Catalysis. 2017

Theoretical Investigations into Defected Graphene for electrochemical Reduction of CO2. Samira Siahrostami, Kun Jiang, Mohammadreza Karamad, Karen Chan, Haotian Wang, Jens Nørskov. ACS Sustainable Chemistry and Engineering. 2017

Systematic Structure–Property Relationship Studies in Palladium-Catalyzed Methane Complete Combustion. Joshua J Willis, Alessandro Gallo, Dimosthenis Sokaras, Hassan Aljama, Stanislaw H Nowak, Emmett D Goodman, Liheng Wu, Christopher J Tassone, Thomas F Jaramillo, Frank Abild-Pedersen, Matteo Cargnello. ACS Catalysis. 2017

Configurational Energies of Nanoparticles Based on Metal–Metal Coordination. Luke T Roling, Frank Abild-Pedersen. The Journal of Physical Chemistry C. 2017

Core–Shell Au@Metal-Oxide Nanoparticle Electrocatalysts for Enhanced Oxygen Evolution. Alaina L. Strickler, Maria Escudero-Escribano, Thomas F. Jaramillo. Nano Letters. 2017

Understanding Activity Trends in Electrochemical Water Oxidation to form Hydrogen Peroxide. Xinjian Shi, Samira Siahrostami, Guo-Ling Li, Yirui Zhang, Pongkarn Chakthranont, Felix Studt, Thomas F. Jaramillo, Xiaolin Zheng, Jens K. Nørskov. Nature Communications. 2017

Investigating Catalyst–Support Interactions To Improve the Hydrogen Evolution Reaction Activity of Thiomolybdate [Mo3S13]2– Nanoclusters. Thomas R. Hellstern, Jakob Kibsgaard, Charlie Tsai, David W. Palm, Laurie A. King, Frank Abild-Pedersen, Thomas F. Jaramillo. ACS Catalysis. 2017

A Theoretical Investigation into the Role of Surface Defects for Oxygen Evolution on RuO2. Colin F. Dickens, Jens K. Nørskov. Journal of Physical Chemistry C. 2017

Real-time elucidation of catalytic pathways in CO hydrogenation on Ru. Jerry LaRue, Ondrej Krejci, Liang Yu, Martin Beye, May Ling Ng, Henrik Oberg, Hongliang Xin, Giuseppe Mercurio, Joshua J Turner, Dennis Nordlund, Ryan Coffee, Michael P Minitti, Wilfried Wurth, Lars GM Pettersson, Henrik Ostrom, Anders Nilsson, Frank Abild-Pedersen, Hirohito Ogasawara. The journal of physical chemistry letters. 2017

Polyol Synthesis of Cobalt–Copper Alloy Catalysts for Higher Alcohol Synthesis from Syngas. Laiza V. P. Mendes, Jonathan L. Snider, Samuel D. Fleischman, Jakob Kibsgaard, Joshua M. McEnaney, Donato A. G. Aranda, Thomas F. Jaramillo. Catalysis Letters. 2017

Effects of Gold Substrates on the Intrinsic and Extrinsic Activity of High-Loading Nickel-Based Oxyhydroxide Oxygen Evolution Catalysts. Pongkarn Chakthranont, Jakob Kibsgaard, Alessandro Gallo, Joonsuk Park, Makoto Mitani, Dimosthenis Sokaras, Thomas Kroll, Robert Sinclair, Mogens B. Mogensen, Thomas F. Jaramillo. ACS Catalysis. 2017

Theoretical Insights into Methane C–H Bond Activation on Alkaline Metal Oxides. Hassan Aljama, Jens K. Nørskov, Frank Abild-Pedersen. Journal of Physical Chemistry C. 2017

Rh-MnO Interface Sites Formed by Atomic Layer Deposition Promote Syngas Conversion to Higher Oxygenates. Nuoya Yang, Jong Suk Yoo,, Julia Schumann, Pallavi Bothra, Joseph A Singh, Eduardo Valle, Frank Abild-Pedersen, Jens K Nørskov, Stacey F Bent. ACS Catalysis. 2017

High‐Energy‐Resolution X‐ray Absorption Spectroscopy for Identification of Reactive Surface Species on Supported Single‐Site Iridium Catalysts. Adam S Hoffman, Dimosthenis Sokaras, Shengjie Zhang, Louise M Debefve, Chia‐Yu Fang, Alessandro Gallo, Thomas Kroll, David A Dixon, Simon R Bare, Bruce C Gates. Chemistry–A European Journal. 2017

A Theoretical Study of Methanol Oxidation on RuO2(110): Bridging the Pressure Gap. Allegra A. Latimer, Frank Abild-Pedersen, Jens K. Nørskov. ACS Catalysis. 2017

Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO2(110). Joseph A. Gauthier, Colin F. Dickens, Leanne D. Chen, Andrew D. Doyle, Jens K. Nørskov. Journal of Physical Chemistry C. 2017

Li+ Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li3OCl Electrolyte. Saskia Stegmaier, Johannes Voss, Karsten Reuter, Alan C. Luntz. Chemistry of Materials. 2017

Identifying the active surfaces of electrochemically tuned LiCoO2 for oxygen evolution reaction. Zhiyi Lu, Guangxu Chen, Yanbin Li, Haotian Wang, Jin Xie, Lei Liao, Chong Liu, Yayuan Liu, Tong Wu, Yuzhang Li, Alan C. Luntz, Michal Bajdich, Yi Cui. Journal of American Chemical Society. 2017

Electrochemical generation of sulfur vacancies in the basal plane of MoS2 for hydrogen evolution. Charlie Tsai, Hong Li, Sangwook Park, Joonsuk Park, Hyun Soo Han, Jens K. Nørskov, Xiaolin Zheng, Frank Abild-Pedersen. Nature Communications. 2017

Dynamics of methane dissociation on transition metals. Alan C Luntz, Rainer D Beck. Journal of Vacuum Science & Technology A. 2017

To address surface reaction network complexity using scaling relations machine learning and DFT calculations.

Theoretical Insights to Bulk Activity Towards Oxygen Evolution in Oxyhydroxides. Andrew D. Doyle, Michal Bajdich, Aleksandra Vojvodic. Catalysis Letters. 2017

Importance of singlet oxygen. Alan C. Luntz, Bryan D. McCloskey. Nature Energy. 2017

Scaling Relations for Adsorption Energies on Doped Molybdenum Phosphide Surfaces. Meredith Fields, Charlie Tsai, Leanne D. Chen, Frank Abild-Pedersen, Jens K. Nørskov, Karen Chan. ACS Catalysis. 2017

Poly(vinylidene fluoride) (PVDF) Binder Degradation in Li–O2 Batteries: A Consideration for the Characterization of Lithium Superoxide. Joseph K. Papp, Jason D. Forster, Colin M. Burke, Hyo Won Kim, Alan C. Luntz, Robert M. Shelby, Jeffrey J. Urban, Bryan D. McCloskey. The Journal of Physical Chemistry Letters. 2017

One- or Two-electron Water Oxidation, Hydroxyl Radical or H2O2 Evolution. Samira Siahrostami, Guo-Ling Li, Venkatasubramanian Viswanathan, Jens K. Nørskov. The Journal of Physical Chemistry Letters. 2017

Development of a reactor with carbon catalysts for modular-scale, low-cost electrochemical generation of H 2 O 2. Zhihua Chen, Shucheng Chen, Samira Siahrostami, Pongkarn Chakthranont, Christopher Hahn, Dennis Nordlund, Sokaras Dimosthenis, Jens K. Nørskov, Zhenan Bao, Thomas F. Jaramillo. Reaction Chemistry & Engineering. 2017

Modeling the Migration of Platinum Nanoparticles on Surfaces Using a Kinetic Monte Carlo Approach. Lin Li, Philipp N Plessow, Michael Rieger, Simeon Sauer, Roel Sanchez, Ansgar Schaefer, Frank Abild-Pedersen. Journal of Physical Chemistry C. 2017

Catalysis in Real Time using X-ray Lasers. Anders Nilsson, Jerry LaRue, Henrik Öberg, Hirohito Ogasawara, Martina Dell'Angela, Martin Beye, Henrik Öström, Jörgen Gladh, Jens K. Nørskov, Wilfried Wurth, Frank Abild-Pedersen, Lars G.M. Pettersson. Chemical Physics Letters. 2017

Electrochemical Ammonia Synthesis - The Selectivity Challenge. Aayush R. Singh, Brian A Rohr, J. A. Schwalbe, Matteo Cargnello, Karen Chan, Thomas F. Jaramillo, Ib Chorkendorff, Jens. K. Nørskov. ACS Catalysis. 2017

Edge reactivity and water-assisted dissociation on cobalt oxide nanoislands. J. Fester, Max Garcia-Melchor, A.S. Walton, Michal Bajdich, Z. Li, L. Lammich, Aleksandra Vojvodic, Jeppe V. Lauritsen. Nature Communications. 2017

Operando investigation of Au-MnOx thin films with improved activity for the oxygen evolution reaction. Rasmus Frydendal, Linsey C. Seitz, D. Sokaras, T.-C. Weng, Dennis Nordlund, Ib Chorkendorff, Ifan E.L. Stephens, Thomas F. Jaramillo . Electrochimica Acta. 2017

Mechanistic insights into heterogeneous methane activation. Allegra A. Latimer, Hassan Aljama, Arvin Kakekhani, Jong Suk Yoo, Ambarish Kulkarni, Charlie Tsai, Max Garcia-Melchor, Frank Abild-Pedersen, Jens K. Nørskov. Physical Chemistry Chemical Physics. 2017

Active and Stable Ir@Pt Core–Shell Catalysts for Electrochemical Oxygen Reduction. Alaina L. Strickler, Ariel Jackson, Thomas F. Jaramillo. ACS Energy Letters. 2017

Combining theory and experiment in electrocatalysis: Insights into materials design . Z.W. Seh, Jakob Kibsgaard, Colin F. Dickens, Ib Chorkendorff, Jens K. Nørskov, Thomas F. Jaramillo . Science. 2017

Understanding trends in C–H bond activation in heterogeneous catalysis. Allegra A. Latimer, Ambarish R. Kulkarni, Hassan Aljama, Joseph H. Montoya, Jong Suk Yoo, Charlie Tsai, Frank Abild-Pedersen, Felix Studt, Jens K. Nørskov. Nature Materials. 2017

Bond Order Conservation Strategies in Catalysis Applied to the NH3 Decomposition Reaction. Liang Yu, Frank Abild-Pedersen. ACS Catalysis. 2017

Materials for solar fuels and chemicals. J.H. Montoya, L.C. Seitz, P. Chakthranont, A. Vojvodic, T.F. Jaramillo, J.K. Nørskov. Nature Materials. 2017

Water Dissociative Adsorption on NiO(111): Energetics and Structure of the Hydroxylated Surface. Wei Zhao, Michal Bajdich, Spencer Carey, Aleksandra Vojvodic, Jens K. Nørskov, Charles T. Campbell. ACS Catalysis. 2016

Direct and continuous strain control of catalysts with tunable battery electrode materials. Haotian Wang, Shicheng Xu, Charlie Tsai, Yuzhang Li, Chong Liu, Jie Zhao, Yayuan Liu, Hongyuan Yuan, Frank Abild-Pedersen, Fritz B. Prinz, Jens K. Nørskov, Yi Cui. Science. 2016

High-performance oxygen reduction and evolution carbon catalysis: From mechanistic studies to device integration. John W. F. To, Jia Wei Desmond Ng, Samira Siahrostami, Ai Leen Koh, Yangjin Lee, Zhihua Chen, Kara D. Fong, Shucheng Chen, Jiajun He, Won-Gyu Bae, Jennifer Wilcox, Hu Young Jeong, Kwanpyo Kim, Felix Studt, Jens K. Nørskov, Thomas F. Jaramillo, Zhenan Bao. Nano Research. 2017

Monocopper Active Site for Partial Methane Oxidation in Cu-Exchanged 8MR Zeolites. Ambarish R. Kulkarni, Zhi-Jian Zhao, Samira Siahrostami, Jens K Nørskov, Felix Studt. ACS Catalysis. 2016

Exploring Scaling Relations for Chemisorption Energies on Transition‐Metal‐Exchanged Zeolites ZSM‐22 and ZSM‐5. Samira Siahrostami, Hanne Falsig, Pablo Beato, Poul Georg Moses, Jens K. Nørskov, Felix Studt. ChemCatChem. 2016

Methanol Partial Oxidation on Ag(111) from First Principles. Hassan Aljama, Jong Suk Yoo, Jens K Nørskov, Frank Abild-Pedersen, Felix Studt. ChemCatChem. 2016

Sintering of Pt Nanoparticles via Volatile PtO2: Simulation and Comparison with Experiments. Philipp N. Plessow, Frank Abild-Pedersen. ACS Catalysis. 2016

Electric Field Effects in Electrochemical CO2 Reduction. Leanne D. Chen, Makoto Urushihara, Karen Chan, Jens K. Nørskov. ACS Catalysis. 2016

Comparative Analysis of Cobalt Oxide Nanoisland Stability and Edge Structures on Three Related Noble Metal Surfaces: Au(111), Pt(111) and Ag(111). Jakob Fester, Michal Bajdich, Alex S. Walton, Z. Sun, Philipp N. Plessow, Aleksandra Vojvodic, Jeppe V. Lauritsen. Topics in Catalysis. 2016

A highly active and stable IrOx/SrIrO3 catalyst for the oxygen evolution reaction. L.C. Seitz , C.F. Dickens, K. Nishio, Y. Hikita, J. Montoya, A. Doyle, C. Kirk, A. Vojvodic, H.Y. Hwang, J.K. Nørskov, T.F. Jaramillo. Science. 2016

Chemical Bond Activation Observed with an X-ray Laser. Martin Beye, Henrik Öberg, Hongliang Xin, Georgi L. Dakovski, Martina Dell'Angela, Alexander Föhlisch, Jörgen Gladh, Markus Hantschmann, Florian Hieke, Sarp Kaya, Danilo Kühn, Jerry LaRue, Giuseppe Mercurio, Michael P. Minitti, Ankush Mitra, Stefan P. Möller, May Ling Ng, Anders Nilsson, Dennis Nordlund, Jens K. Nørskov, Henrik Öström, Hirohito Ogasawara, Mats Persson, William F. Schlotter, Jonas A. Sellberg, Martin Wolf, Frank Abild-Pedersen, Lars G. M. Pettersson, Wilfried Wurth. Journal of Physical Chemistry Letters. 2016

Computational Catalyst Screening: Scaling, Bond-order and Catalysis. Frank Abild-Pedersen. Catalysis Today. 2016

Two-Dimensional Materials as Catalysts for Energy Conversion. Samira Siahrostami, Charlie Tsai, Mohammadreza Karamad, Ralph Koitz, Max García-Melchor, Michal Bajdich, Aleksandra Vojvodic, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt. Catalysis Letters. 2016

Two-Dimensional Molybdenum Carbide (MXene) as an Efficient Electrocatalyst for Hydrogen Evolution . Z.W. Seh, K.D. Fredrickson, B. Anasori, J. Kibsgaard, A.L. Strickler, M.R. Lukatskaya, Y. Gogotsi, T.F. Jaramillo, A. Vojvodic . ACS Energy Letters. 2016

Hydrodeoxygenation of phenol to benzene and cyclohexane on Rh (111) and Rh (211) surfaces: Insights from density functional theory. Delfina Garcia-Pintos, Johannes Voss, Anker D Jensen, Felix Studt. Journal of Physical Chemistry C. 2016

mBEEF-vdW: Robust fitting of error estimation density functionals. Keld T Lundgaard, Jess Wellendorff, Johannes Voss, Karsten W Jacobsen, Thomas Bligaard. Physical Review B. 2016

Dynamical Observation and Detailed Description of Catalysts under Strong Metal–Support Interaction. Shuyi Zhang, Philipp N Plessow, Joshua J. Willis, Sheng Dai, Mingjie Xu, George W. Graham, Matteo Cargnello, Frank Abild-Pedersen, Xiaoqing Pan. Nano Letters. 2016

Framework for Scalable Adsorbate–Adsorbate Interaction Models. Max J. Hoffmann, Andrew Medford, Thomas Bligaard. The Journal of Physical Chemistry C. 2016

Mesoporous platinum nickel thin films with double gyroid morphology for the oxygen reduction reaction. J. Kibsgaard, A. Jackson, T.F. Jaramillo. Nano Energy. 2016

Trends in the Thermodynamic Stability of Ultrathin Supported Oxide Films. Philipp N. Plessow, Michal Bajdich, Joshua Greene, Aleksandra Vojvodic, Frank Abild-Pedersen. Journal of Physical Chemistry C. 2016

Modeling the Interface of Platinum and α-Quartz(001): Implications for Sintering. Philipp N. Plessow, Roel S. Sánchez-Carrera, Lin Li, Michael Rieger, Simeon Sauer, Ansgar Schaefer, Frank Abild-Pedersen. Journal of Physical Chemistry C. 2016

Theoretical Insights into the Selective Oxidation of Methane to Methanol in Copper-Exchanged Mordenite. Zhi-Jian Zhao, Ambarish Kulkarni, Laia Vilella, Jens K. Nørskov, Felix Studt. ACS Catalysis. 2016

Gold-supported cerium-doped NiOx catalysts for water oxidation. J.W.D. Ng, M. Garcia-Melchor, M. Bajdich, P. Chakthranont, C. Kirk, A. Vojvodic, T.F. Jaramillo. Nature Energy. 2016

Virtual Special Issue on Catalysis at the U.S. Department of Energy’s National Laboratories. Marek Pruski, Aaron D. Sadow, Igor I. Slowing, Christopher L. Marshall, Peter Stair, Jose Rodriguez, Alex Harris, Gabor A. Somorjai , Juergen Biener , Christopher Matranga , Congjun Wang, Joshua A. Schaidle , Daniel A. Ruddy, Gregg T. Beckham, Todd Deutsch, Shaun M. Alia , Chaitanya Narula, Steve Overbury, Todd Toops, R. Morris Bullock, Charles H. F. Peden, Yong Wang, Mark D. Allendorf, Jens Nørskov , Thomas Bligaard. ACS Catalysis. 2016

High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties. Adam Jaffe, Yu Lin, Christine M. Beavers, Johannes Voss, Wendy L. Mao, Hemamala I. Karunadasa. ACS Central Science. 2016

Direct Water Decomposition on Transition Metal Surfaces: Structural Dependence and Catalytic Screening. C. Tsai, K. Lee, J. S. Yo, X. Liu, H. Aljama, L. D. Chen, C. F. Dickens, T. S. Geisler, C. J. Guido, T. M. Joseph, C. S. Kirk, A. A. Latimer, B. Loong, R. J. McCarty, J. H. Montoya, L. Power, A. R. Singh, J. J. Willis, M. M. Winterkorn, M. Yuan, Z. Zhao, J. Wilcox, J. K. Nørskov. Catalysis Letter. 2016

Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid. J. S. Yoo, R. Christensen, T. Vegge, J. K. Nørskov, F. Studt. ChemSusChem. 2016

Opportunities and challenges in the electrocatalysis of CO2 and CO reduction using bifunctional surfaces: A theoretical and experimental study of Au-Cd alloys. Z. P. Jovanov, H. A. Hansen, A. S. Varela, P. Malacrida, A. A. Pederson, J. K. Nørskov, I. E. L. Stephens, I. Chorkendorff. Journal of Catalysis. 2016

Acetaldehyde as an Intermediate in the Electroreduction of Carbon Monoxide to Ethanol on Oxide-Derived Copper. E. Bertheussen, A. Verdaguer-Casadevall, D. Ravasio, J. H. Montoya, D. B. Trimarco, C. Roy, S. Meier, J. Wendland, J. K. Nørskov, I. E. L. Stephens, I. Chorkendorff. Angewandte Chemie - International Edition. 2016

Automated Discovery and Construction of Surface Phase Diagrams Using Machine Learning. Z. W. Ulissi, A. R. Singh, C. Tsai, J. K. Nørskov. Journal of Physical Chemistry Letters. 2016

Analyzing the Case for Bifunctional Catalysis. M. Andersen, A. J. Medford, J. K. Nørskov, K. Reuter. Angewandte Chemie - International Edition. 2016

Homogeneously-Dispersed Multi-Metal Oxygen- Evolving Catalysts. B. Zhang, X. Zheng, O. Vozny, R. Comin, Michal Bajdich, Max Garcia-Melchor, J. Xu, M. Liu, F. P. García de Arquer, C. T. Dinh, F. Fan, M. Yuan, E. Yassitepe, A. Janmohamed, N. Chen, T. Regier, L. Han, H. L. Xin, L. Zheng, H. Yang, Aleksandra Vojvodic, Edward H. Sargent. Science. 2016

Chemical and Phase Evolution of Amorphous Molybdenum Sulfide Catalysts for Electrochemical Hydrogen Production. Sang Chul Lee, Jesse D. Benck, Charlie Tsai, Joonsuk Park, Ai Leen Koh, Frank Abild-Pedersen, Thomas F. Jaramillo, Robert Sinclair. ACS Catalysis. 2016

Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities. Thomas Bligaard, R. Morris Bullock, Charles T. Campbell, Jingguang G. Chen, Bruce C. Gates, Raymond J. Gorteg, Christopher W. Jones, William D. Jones, John R. Kitchin, Susannah L. Scott. ACS Catalysis. 2016

Activating and Optimizing MoS2 Basal Planes for Hydrogen Evolution through the Formation of Strained Sulfur Vacancies. Hong Li, Charlie Tsai, Ai Leen Koh, Alex W. Contryman, Alex H. Fragapane, Jiheng Zhao, Hyun Soo Han, Hari C. Manoharan, Frank Abild-Pedersen, Jens K. Nørskov, Xiaolin Zheng. Nature Materials. 2016

Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C2+ Oxygenate Production. Nuoya Yang, Andrew J. Medford, Xinyan Liu, Felix Studt, Thomas Bligaard, Stacey F. Bent, Jens K. Nørskov. Journal of the American Chemical Society. 2016

Tuning Composition and Activity of Cobalt Titanium Oxide Catalysts for the Oxygen Evolution Reaction. L.C. Seitz, D. Nordlund, A. Gallo, T.F. Jaramillo. Electrochimica Acta. 2016

Improving the Photoelectrochemical Performance of Hematite by Employing a High Surface Area Scaffold and Engineering Solid-Solid Interfaces. P. Chakthranont, B.A. Pinaud, L.C. Seitz, A.J. Forman, T.F. Jaramillo. Advanced Materials Interfaces. 2016

Elucidating the electronic structure of supported gold nanoparticles and its relevance to catalysis by means of hard X-ray photoelectron spectroscopy. Benjamin N. Reinecke , Kendra P. Kuhl, Hirohito Ogasawara, Lin Li, Johannes Voss, Frank Abild-Pedersen, Anders Nilsson, Thomas F. Jaramillo. Surface Science. 2016

Engineering cobalt phosphide (CoP) thin film catalysts for enhanced hydrogen evolution activity on silicon photocathodes. Thomas R. Hellstern, Jesse D. Benck, Jakob Kibsgaard, Christopher Hahn, Thomas F. Jaramillo. Advanced Energy Materials. 2015

Benchmarking nanoparticulate metal oxide electrocatalysts for the alkaline water oxidation reaction. Suho Jung, Charles C. L. McCrory, Ivonne M. Ferrer, Jonas C. Peters, Thomas F. Jaramillo. Journal of Materials Chemistry A. 2015

Mechanistic insights into nitrogen fixation by nitrogenase enzymes. Joel B. Varley, Ying Wang, Karen Chan, Felix Studt, Jens K. Nørskov. Physical Chemistry Chemical Physics. 2015

Degree of rate control approach to computational catalyst screening. Christopher A. Wolcott, Andrew J. Medford, Felix Studt, Charles T. Campbell. Journal of Catalysis. 2015

Interfacial Challenges in Solid-State Li Ion Batteries. Alan Luntz, Johannes Voss, Karsten Reuter. Journal of Physical Chemistry Letters. 2015

Effect of Boron Modifications of Palladium Catalysts for the Production of Hydrogen from Formic Acid. Jong Suk Yoo, Zhi-Jian Zhao, Jens K. Nørskov, Felix Studt. ACS Catalysis. 2015

Al-Air Batteries: Fundamental Thermodynamic Limitations from First-Principles Theory. Leanne D. Chen, Jens K. Nørskov, Alan C. Luntz. Journal of Physical Chemistry Letters. 2015

Using microkinetic analysis to search for novel anhydrous formaldehyde production catalysts. Han-Jung Li, Adam C. Lausche, Andrew A. Peterson, Heine A. Hansen, Felix Studt, Thomas Bligaard. Surface Science. 2015

A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals. Jess Wellendorff, Trent L. Silbaugh, Delfina Garcia-Pintos, Jens K. Nørskov, Thomas Bligaard, Felix Studt, Charles T. Campbell. Surface Science. 2015

Optical laser-induced CO desorption from Ru(0001) monitored with a free-electron X-ray laser: DFT prediction and X-ray confirmation of a precursor state. Henrik Öberg, Jürgen Gladh, Martina Dell'Angela, Toyli Anniyev, Martin Beye, Ryan Coffee, Alexander Föhlisch, Tetsuo Katayama, Sarp Kaya, Jerry LaRue, Andreas Møgelhøj, Dennis Nordlund, Hirohito Ogasawara, Wolfgang F. Schlotter, Jonas A. Sellberg, Florian Sorgenfrei, Joshua J. Turner, Martin Wolf, Wilfried Wurth, Henrik Östrom, Anders Nilsson, Jens K. Nørskov, Lars G.M. Pettersson. Surface Science. 2015

Enhancement Effect of Noble Metals on Manganese Oxide for the Oxygen Evolution Reaction.

Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels. Thomas S. Jauho, Thomas Olsen, Thomas Bligaard, Kristian S. Thygesen. Physical Review B. 2015

Polymer Electrolyte Membrane Electrolyzers Utilizing Non-precious Mo-based Hydrogen Evolution Catalysts . Jia Wei Desmond Ng, Thomas Hellstern, Jakob Kibsgaard, Allison C. Hinckley, Jesse D. Benck, Thomas F. Jaramillo. ChemSusChem. 2015

Surface Tension Effects on the Reactivity of Metal Nanoparticles. Lin Li, Frank Abild-Pedersen, Jeff Greeley, Jens K. Nørskov. The Journal of Physical Chemistry Letters. 2015

Designing an improved transition metal phosphide catalyst for hydrogen evolution using experimental and theoretical trends. Jakob Kibsgaard, Charlie Tsai, Karen Chan, Jesse D. Benck, Jens K. Nørskov, Frank Abild-Pedersen, Thomas F. Jaramillo. Energy & Environmental Science. 2015

Predicting Promoter-Induced Bond Activation on Solid Catalysts Using Elementary Bond Orders. Charlie Tsai, Allegra A. Latimer, Jong Suk Yoo, Felix Studt, Frank Abild-Pedersen. The Journal of Physical Chemistry Letters. 2015

Theoretical Insights into the Hydrogen Evolution Activity of Layered Transition Metal Dichalcogenides. Charlie Tsai, Karen Chan, Jens K. Nørskov, Frank Abild-Pedersen. Surface Science. 2015

CoTiOx Catalysts for the Oxygen Evolution Reaction . Linsey C. Seitz, Blaise A. Pinaud, Yelena Gorlin, Alessandro Gallo, Thomas F. Jaramillo. Journal of the Electrochemical Society. 2015

Theoretical Limits to the Anode Potential in Aqueous Mg-Air Batteries. Leanne D. Chen, Jens K. Nørskov, Alan C. Luntz. Journal of Physical Chemistry C. 2015

Hydrogenation of CO2 to methanol and CO on Cu/ZnO/Al2O3: Is there a common intermediate or not?. Edward L. Kunkes, Felix Studt, Frank Abild-Pedersen, Robert Schlögl, Malte Behrens. Journal of Catalysis. 2015

Screened Hybrid Exact Exchange Correction Scheme for Adsorption Energies on Perovskite Oxides. Elton J. G. Santos, Jens K. Nørskov, Aleksandra Vojvodic. The Journal of Physical Chemistry C. 2015

Engineering high-performance Pd core–MgO porous shell nanocatalysts via heterogeneous gas-phase synthesis. Vidya D. Singh, Cathal Cassidy, Frank Abild-Pedersen, Jeong-Hwan Kim, Kengo Aranishi, Sushant Kumar, Chhagan Lal, Christian Gspan, Werner Groggerc, Mukhles Sowwan. Nanoscale. 2015

Enhancing Catalytic CO oxidation over Co3O4 Nanowires by Substituting Co2+ with Cu2+. Minjie Zhou, Lili Cai, Michal Bajdich, Max García-Melchor, Hong Li, Jiajun He, Jennifer Wilcox, Weidong Wu, Aleksandra Vojvodic, Xiaolin Zheng. ACS Catalysis. 2015

Low Barrier Carbon Induced CO Dissociation on Stepped Cu. May L. Ng, Frank Abild-Pedersen, Sarp Kaya, Felix Mbuga, Hirohito Ogasawara, Anders Nilsson. Physical Review Letters. 2015

The Challenge of Electrochemical Ammonia Synthesis: A New Perspective on the Role of Nitrogen Scaling Relations. Joseph H. Montoya, Charlie Tsai, Aleksandra Vojvodic, Jens K. Nørskov. ChemSusChem. 2015

From the Sabatier Principle to a Predictive Theory of Transition Metal Heterogeneous Catalysis. Andrew J. Medford, Aleksandra Vojvodic, Johannes Voss, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard, Anders Nilsson, Jens K. Nørskov. Journal of Cataysis. 2015

Toward Controlled Growth of Helicity-Specific Carbon Nanotubes. Elton J. G. Santos, Jens K. Nørskov, Avetik R. Harutyunyan, Frank Abild-Pedersen. The Journal of Physical Chemistry Letters. 2015

Ultrahigh Surface Area Three-Dimensional Porous Graphitic Carbon from Conjugated Polymeric Molecular Framework. John W. F. To, Zheng Chen, Hongbin Yao, Jiajun He, Kwanpyo Kim, Ho-Hsiu Chou, Lijia Pan, Jennifer Wilcox, Yi Cui, Zhenan Bao. ACS Central Science. 2015

Platinum and hybrid polyaniline platinum surfaces for the electrocatalytic reduction of CO2. David N. Abram, Kendra P. Kuhl, Etosha R. Cave, Thomas F. Jaramillo. MRS Communications. 2015

New Design Paradigm for Heterogeneous Catalysts. Aleksandra Vojvodic, Jens K. Nørskov. National Science Review. 2015

Ketene as a Reaction Intermediate in the Carbonylation of Dimethyl Ether to Methyl Acetate over Mordenite. Dominik B. Rasmussen, Jakob M. Christensen, Burcin Temel, Felix Studt, Poul Georg Moses, Jan Rossmeisl, Anders Riisager, Anker D. Jensen. Angewandte Chemie International Edition. 2015

Examining the Linearity of Transition State Scaling Relations. Philipp N. Plessow, Frank Abild-Pedersen. The Journal of Physical Chemistry C. 2015

A systematic study of metal-supported boron nitride materials for the oxygen reduction reaction. Ralph Koitz, Jens K. Nørskov, Felix Studt. Physical Chemistry Chemical Physics. 2015

Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics Probed by Ultrafast X-ray Spectroscopy and Ab Initio Simulations. Hongliang Xin, Jerry LaRue, Henrik Öberg, Martin Beye, Martina Dell’Angela, Joshua J. Turner, Jurgen Gladh, May L. Ng, Jonas A. Sellberg, Sarp Kaya, Giuseppe Mercurio, Florian Hieke, Dennis Nordlund, Wolfgang F. Schlotter, Georgi L. Dakovski, Mike P. Minitti, Alexander Föhlisch, Martin Wolf, Wilfried Wurth, Hirohito Ogasawara, Jens K. Nørskov, Henrik Öström, Lars G. M. Pettersson, Anders Nilsson, Frank Abild-Pedersen. Physical Review Letters. 2015

Two-Dimensional Metal Dichalcogenides and Oxides for Hydrogen Evolution: A Computational Screening Approach. Mohnish Pandey, Aleksandra Vojvodic, Kristian S. Thygesen, Karsten W. Jacobsen. The Journal of Physical Chemistry Letters. 2015

Surface Energetics of Alkaline-Earth Metal Oxides: Trends in Stability and Adsorption of Small Molecules. Michal Bajdich, Jens K. Nørskov, Aleksandra Vojvodic. Physical Review B. 2015

Selective Electrochemical Generation of Hydrogen Peroxide from Water Oxidation. V. Viswanathan, H. A. Hansen, J. K. Nørskov. Journal of Physical Chemistry Letters. 2015

The Impact Of Haldor Topsoe On Catalysis. J. K. Nørskov, H. Niemantsverdriet. Journal of Catalysis. 2015

Transition-state Scaling Relations in Zeolite Catalysis: Influence of Framework Topology and Acid-site Reactivity. Chuan-Ming Wang, Rasmus Brogaard, Zai-Ku Xie, Felix Studt. Catalysis Science & Technology. 2015

The Mechanism of CO and CO2 Hydrogenation to Methanol over Cu-Based Catalysts. Felix Studt, Malte Behrens, Edward L. Kunkes, Nygil Thomas, Stefan Zander, Andrey Tarasov, Julia Schumann, Elias Frei, Joel B. Varley, Frank Abild-Pedersen, Jens K. Nørskov, Robert Schlögl. ChemCatChem. 2015

Probing the Transition State Region in Catalytic CO Oxidation on Ru. Henrik Öström, Henrik Öberg, Hongliang Xin, Jerry LaRue, Martin Beye, Martina Dell’Angela, Jürgen Gladh, May L. Ng, Jonas A. Sellberg, Sarp Kaya, Giuseppe Mercurio, Dennis Nordlund, Markus Hantschmann, Florian Hieke, Danilo Kühn, Wolfgang F. Schlotter, Georgi L. Dakovski, Joshua J. Turner, Mike P. Minitti, Ankush Mitra, Stefan P. Moeller, Alexander Föhlisch, Martin Wolf, Wilfried Wurth, Mats Persson, Jens K. Nørskov, Frank Abild-Pedersen, Hirohito Ogasawara, Lars G. M. Pettersson, Anders Nilsson. Science. 2015

Interface Controlled Oxidation States in Layered Cobalt Oxide Nano-Islands on Gold . Alex S. Walton, Jakob Fester, Michal Bajdich, Mohammad A. Arman, Jacek Osiecki, Jan Knudsen, Aleksandra Vojvodic, Jeppe V. Lauritsen. ACS Nano. 2015

CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends. Andrew J. Medford, Chuan Shi, Max J. Hoffmann, Adam C. Lausche, Sean R. Fitzgibbon, Thomas Bligaard, Jens K. Nørskov. Catalysis Letters. 2015

Transition Metal Doped Edge Sites in Vertically Aligned MoS2 Catalysts for Enhanced Hydrogen Evolution. Haotian Wang, Charlie Tsai, Desheng Kong, Karen Chan, Frank Abild-Pedersen, Jens K. Nørskov, Yi Cui. Nano Research. 2015

Improving Oxygen Electrochemistry Through Nanoscopic Confinement. Andrew D. Doyle, Joseph H. Montoya, Aleksandra Vojvodic. ChemCatChem. 2015

On the role of the surface oxygen species during A-H (A = C, N, O) bond activation: a density functional theory study. Jong Suk Yoo, Tuhin S. Khan, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt. Chemical Communications. 2015

Beyond Lithium Ion Batteries. Alan C. Luntz. The Journal of Physical Chemistry Letters. 2015

Theoretical evaluation of the surface electrochemistry of perovskites with promising photon absorption properties for solar water splitting. Joseph H. Montoya, Monica Garcia-Mota, Jens K. Nørskov, Aleksandra Vojvodic. Physical Chemistry Chemical Physics. 2015

Rational design of MoS2 catalysts: tuning the structure and activity via transition metal doping. Charlie Tsai, Karen Chan, Jens K. Nørskov, Frank Abild-Pedersen. Catalysis Science & Technology. 2015

Influence of Adsorbed Water on the Oxygen Evolution Reaction on Oxides. Samira Siahrostami, Aleksandra Vojvodic. The Journal of Physical Chemistry C. 2015

Mass-selected Nanoparticles of PtxY as Model Catalysts for Oxygen Electroreduction. Patricia Hernandez-Fernandez, Federico Masini, David N. McCarthy, Christian E. Strebel, Daniel Friebel, Davide Deiana, Paolo Malacrida, Anders Nierhoff, Anders Bodin, Anna M. Wise, Jane H. Nielsen, Thomas W. Hansen, Anders Nilsson, Ifan E. L. Stephens, Ib Chorkendorff. Nature Chemistry. 2014

Molybdenum Phosphosulfide: An Active, Acid-Stable Earth-Abundant Catalyst for the Hydrogen Evolution Reaction. Jakob Kibsgaard, Thomas F. Jaramillo. Angewandte Chemie International Edition. 2014

Methanol-Alkene Reactions in Zeotype Acid Catalysts: Insights from a Descriptor-Based Approach and Microkinetic Modeling. Rasmus Brogaard, Chuanming Wang, Felix Studt. ACS Catalysis. 2014

Trends in the Hydrodeoxygenation Activity and Selectivity of Transition Metal Surfaces. Adam C. Lausche, Hanne Falsig, Anker D. Jensen, Felix Studt. Catalysis Letters. 2014

Energetics of the Water-Gas-Shift Reaction on the Active Sites of the Industrially Used Cu/ZnO/Al2O3 Catalyst. Felix Studt, Malte Behrens, Frank Abild-Pedersen. Catalysis Letters. 2014

Operando Characterization of an Amorphous Molybdenum Sulfide Nanoparticle Catalyst during the Hydrogen Evolution Reaction. Hernan Sanchez Casalongue, Jesse D. Benck, Charlie Tsai, Rasmus Karlsson, Sarp Kaya, May Ling Ng, Lars Pettersson, Frank Abild-Pedersen, Jens K. Nørskov, Hirohito Ogasawara, Thomas F. Jaramillo, Anders Nilsson. The Journal of Physical Chemistry C. 2014

Understanding the Reactivity of Layered Transition-Metal Sulfides: A Single Electronic Descriptor for Structure and Adsorption. Charlie Tsai, Karen Chan, Jens K. Nørskov, Frank Abild-Pedersen. Journal of Physical Chemistry Letters. 2014

Insights into carbon nanotube nucleation: Cap formation governed by catalyst interfacial step flow. Rahul Rao, Renu Sharma, Frank Abild-Pedersen, Jens K. Nørskov, Avetik R. Harutyunyan. Scientific Reports. 2014

Nickel-silver alloy electrocatalysts for hydrogen evolution and oxidation in an alkaline electrolyte. Maureen H. Tang, Christopher Hahn, Aidan J. Klobuchar, Jia Wei Desmond Ng, Jess Wellendorff, Thomas Bligaard, Thomas F. Jaramillo. Physical Chemistry Chemical Physics. 2014

Inherent Enhancement of Electronic Emission from Hexaboride Heterostructure. Johannes Voss, Aleksandra Vojvodic, Sharon H. Chou, Roger T. Howe, Frank Abild-Pedersen. Physical Review Applied. 2014

Assessing the reliability of calculated catalytic ammonia synthesis rates. Andrew J. Medford, Jess Wellendorff, Aleksandra Vojvodic, Felix Studt, Frank Abild-Pedersen, Karsten W. Jacobsen, Thomas Bligaard, Jens K. Nørskov. Science. 2014

Departures from the Adsorption Energy Scaling Relations for Metal Carbide Catalysts. Ronald Michalsky, Yin-Jia Zhang, Andrew J. Medford, Andrew A. Peterson. The Journal of Physical Chemistry C. 2014

Trends in Hydrodesulfurization Catalysis Based on Realistic Surface Models. Poul Georg Moses, Lars C. Grabow, Eva M. Fernandez, Berit Hinnemann, Henrik Topsøe, Kim G. Knudsen, Jens K. Nørskov. Catalysis Letters. 2014

Methanol-to-hydrocarbons conversion: The alkene methylation pathway. Rasmus Y. Brogaarda, Reynald Henry, Yves Schuurman, Andrew J. Medford, Poul Georg Moses, Pablo Beato, Stian Svelle, Jens K. Nørskov, Unni Olsbye. Journal of Catalysis. 2014

DFT Study of Atomically-Modified Alkali-Earth Metal Oxide Films on Tungsten. Sharon H. Chou, Johannes Voss, Aleksandra Vojvodic, Roger T. Howe, Frank Abild-Pedersen. The Journal of Physical Chemistry C. 2014

Active edge sites in MoSe2 and WSe2 catalysts for the hydrogen evolution reaction: a density functional study. Charlie Tsai, Karen Chan, Frank Abild-Pedersen, Jens K. Nørskov. Physical Chemistry Chemical Physics. 2014

High Pressure CO Hydrogenation Over Bimetallic Pt-Co Catalysts. Jakob M. Christensen, Andrew J. Medford, Felix Studt, Anker D. Jensen. Catalysis Letters. 2014

Exploring the limits: A low-pressure, low-temperature Haber-Bosch process. Aleksandra Vojvodic, Andrew James Medford, Felix Studt, Frank Abild-Pedersen, Tuhin Suvra Khan, Thomas Bligaard, Jens K. Nørskov. Chemical Physics Letters. 2014

Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes. Chuan-Ming Wang, Rasmus Y. Brogaard, Bert M. Weckhuysen, Jens K. Nørskov, Felix Studt. The Journal of Physical Chemistry Letters. 2014

mBEEF: An accurate semi-local Bayesian error estimation density functional. Jess Wellendorff, Keld T. Lundgaard, Karsten W. Jacobsen, Thomas Bligaard. The Journal of Chemical Physics. 2014

Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition. Jong Suk Yoo, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt. ACS Catalysis. 2014

Chemical and Electrochemical Differences in Nonaqueous Li-O2 and Na-O2 Batteries. Bryan D. McCloskey, Jeannette M. Garcia, Alan C. Luntz. The Journal of Physical Chemistry Letters. 2014

Hydrogen adsorption on bimetallic PdAu(111) surface alloys: Minimum adsorption ensemble, ligand and ensemble effects, and ensemble confinement. N. Takehiro, P. Liu, A. Bergreiter, J. K. Nørskov, R. J. Behm. Physical Chemistry Chemical Physics. 2014

Unifying Kinetic and Thermodynamic Analysis of 2e- and 4e- Reduction of Oxygen on Metal Surfaces. Heine A. Hansen, Venkat Viswanathan, Jens K. Nørskov. The Journal of Physical Chemistry C. 2014

Effects of d-band shape on the surface reactivity of transition-metal alloys. Hongliang Xin, Aleksandra Vojvodic, Johannes Voss, Jens K. Nørskov, Frank Abild-Pedersen. Physical Review B. 2014

Tuning the MoS2 Edge-Site Activity for Hydrogen Evolution via Support Interactions. Charlie Tsai , Frank Abild-Pedersen, Jens K. Nørskov. Nano letters. 2014

Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol. Felix Studt, Irek Sharafutdinov, Frank Abild-Pedersen, Christian F. Elkjær, Jens S. Hummelshøj, Søren Dahl, Ib Chorkendorff, Jens K. Nørskov. Nature Chemistry. 2014

Thermochemistry and micro-kinetic analysis of methanol synthesis on ZnO (0001). Andrew J. Medford, Jens Sehested, Jan Rossmeisl, Ib Chorkendorff, Felix Studt, Jens K. Nørskov, Poul Georg Moses. Journal of Catalysis. 2014

Unifying Solution and Surface Electrochemistry: Limitations and Opportunities in Surface Electrocatalysis. Venkat Viswanathan, Heine A. Hansen. Topics in Catalysis. 2014

Electronic Structure Effects in Transition Metal Surface Chemistry. Aleksandra Vojvodic, Jens K. Nørskov, Frank Abild-Pedersen. Topics in Catalysis. 2014

On the Structure Sensitivity of Direct NO Decomposition over Low-Index Transition Metal Facets. Hanne Falsig, Juan Shen, Tuhin Suvra Khan, Wei Guo, Glenn Jones, Søren Dahl, Thomas Bligaard. Topics in Catalysis. 2014

Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts. Steen Lysgaard, David D. Landis, Thomas Bligaard, Tejs Vegge. Topics in Catalysis. 2014

Climbing the Activity Volcano: Core-Shell Ru@Pt Electrocatalysts for Oxygen Reduction. Ariel Jackson, Venkat Viswanathan, Arnold J. Forman, Ask H. Larsen, Jens K. Nørskov, Thomas F. Jaramillo. ChemElectroChem. 2014

Direct observation of the oxygenated species during oxygen reduction on a platinum fuel cell cathode. Hernan Sanchez Casalongue, Sarp Kaya, Venkat Viswanathan, Daniel J. Miller, Daniel Friebel, Heine A. Hansen, Jens K. Nørskov, Anders Nilsson, Hirohito Ogasawara. Nature Communications. 2013

Graphics Processing Unit acceleration of the Random Phase Approximation in the projector augmented wave method. Jun Yan, Lin Li, Christopher O’Grady. Computer Physics Communications. 2013

In silico search for novel methane steam reforming catalysts. Yue Xu, Adam C Lausche, Shengguang Wang, Tuhin S Khan, Frank Abild-Pedersen, Felix Studt, Jens K Nørskov, Thomas Bligaard. New Journal of Physics. 2013

Lithium and oxygen vacancies and their role in Li2O2 charge transport in Li-O2 batteries. Joel B. Varley, Venkat Viswanathan, Jens K. Nørskov, Alan C. Luntz. Energy & Environmental Science. 2013

On the effect of coverage-dependent adsorbate-adsorbate interactions for CO methanation on transition metal surfaces. Adam C. Lausche, Andrew J. Medford, Tuhin S. Khan, Yue Xu, Thomas Bligaard, Frank Abild-Pedersen, Jens K. Nørskov, Felix Studt . Journal of Catalysis. 2013

Activity and Selectivity Trends in Synthesis Gas Conversion to Higher Alcohols. Andrew J. Medford, Adam C. Lausche, Frank Abild-Pedersen, Burcin Temel, Niels C. Schjødt, Jens K. Nørskov, Felix Studt. Topics in Catalysis. 2014

Tunneling and Polaron Charge Transport through Li2O2 in Li-O2 Batteries. Alan C. Luntz, Venkat Viswanathan, Johannes Voss, Joel B. Varley, Jens K. Nørskov, Rouven Scheffler, Angela Speidel. The Journal of Physical Chemistry Letters. 2013

Stability of Pt-Modified Cu(111) in the Presence of Oxygen and Its Implication on the Overall Electronic Structure. Henrik Öberg, Toyli Anniyev, Aleksandra Vojvodic, Sarp Kaya, Hirohito Ogasawara, Daniel Friebel, Daniel J. Miller, Dennis Nordlund, Uwe Bergmann, Mathias P. Ljungberg, Frank Abild-Pedersen, Anders Nilsson, Lars G. M. Pettersson. The Journal of Physical Chemistry C. 2013

Interlayer Carbon Bond Formation Induced by Hydrogen Adsorption in Few-Layer Supported Graphene. Srivats Rajasekaran, Frank Abild-Pedersen, Hirohito Ogasawara, Anders Nilsson, Sarp Kaya. Physical Review Letters. 2013

Analysis of sulfur-induced selectivity changes for anhydrous methanol dehydrogenation on Ni(100) surfaces. Adam C. Lausche, Frank Abild-Pedersen, Robert J. Madix, Jens K. Nørskov, Felix Studt. Surface Science. 2013

Selective Ultrafast Probing of Transient Hot Chemisorbed and Precursor States of CO on Ru(0001). Martin Beye, Toyli Anniyev, Ryan Coffee, Martina Dell’Angela, Alexander Föhlisch, Jürgen Gladh, Tetsuo Katayama, Sarp Kaya, Oleksiy Krupin, Andreas Møgelhøj, Anders Nilsson, Dennis Nordlund, Jens K. Nørskov, Henrik Öberg, Hirohito Ogasawara, Lars G. M. Pettersson, Wolfgang F. Schlotter, Jonas A. Sellberg, Florian Sorgenfrei, Joshua J. Turner, Martin Wolf, Wilfried Wurth, Henrik Öström. Physical Review Letters. 2013

Thermionic current densities from first principles. Johannes Voss, Aleksandra Vojvodic, Sharon H. Chou, Roger T. Howe, Igor Bargatin, Frank Abild-Pedersen. The Journal of Chemical Physics. 2013

Guest-host interactions of arenes in H-ZSM-5 and their impact on methanol-to-hydrocarbons deactivation processes. Rasmus Brogaard, Bert M. Weckhuysen, Jens K. Nørskov. Journal of Catalysis. 2013

Haldor Topsøe (1913-2013). J. K. Nørskov, B. S. Clausen. Angewandte Chemie - International Edition. 2013

Calculated formation and reaction energies of 3 d transition metal oxides using a hierachy of exchange-correlation functional. J. Yan, J. K. Nørskov. Physical Review B. 2013

DFT based study of transition metal nano-clusters for electrochemical NH 3 production. Jakob G. Howalt, Thomas Bligaard, Jan Rossmeisl, Tejs Vegge. Physical Chemistry Chemical Physics. 2013

Real-Time Observation of Surface Bond Breaking with an X-ray Laser. Martina Dell'Angela, Toyli Anniyev, Martin Beye, Ryan Coffee, Alexander Föhlisch, Jürgen Gladh, Tetsuo Katayam, Sarp Kaya, Oleksiy Krupin, Jerry LaRue, Andreas Møgelhøj, Dennis Nordlund, Jens K. Nørskov, Henrik Öberg, Hirohito Ogasawara, Henrik Öström, Lars G. M. Pettersson, Wolfgang F. Schlotter, Jonas A. Sellberg, Florian Sorgenfrei, Joshua J. Turner, Martin Wolf, Wilfried Wurth, Anders Nilsson. Science. 2013

Comment on "Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications". Frank Abild-Pedersen, Anders Nilsson, Jens K. Nørskov. The Journal of Physical Chemistry C. 2013

Formation energies of group I and II metal oxides using random phase approximation. Jun Yan, Jens S. Hummelshøj, Jens K. Nørskov. Physical Review B. 2013

Li-O2 Kinetic Overpotentials: Tafel Plots from Experiment and First-Principles Theory. Venkat Viswanathan, Jens K. Nørskov, Angela Speidel, Rouven Scheffler, Sanketh Gowda, Alan C. Luntz. The Journal of Physical Chemistry Letters. 2013

Theoretical evidence for low kinetic overpotentials in Li-O2 electrochemistry. Jens S. Hummelshøj, Alan C. Luntz, Jens K. Nørskov. The Journal of Chemical Physics. 2013

Highly Compressed Two-Dimensional Form of Water at Ambient Conditions. Sarp Kaya, Daniel Schlesinger, Susumu Yamamoto, John T. Newberg, Hendrik Bluhm, Hirohito Ogasawara, Tom Kendelewicz, Gordon E. Brown Jr., Lars G. M. Pettersson, Anders Nilsson. Scientific Reports. 2013

The Catalyst Genome. Jens K. Nørskov, Thomas Bligaard. Angewandte Chemie International Edition. 2013

Electronic Origin of the Surface Reactivity of Transition-Metal-Doped TiO 2(110). Mónica García-Mota, Aleksandra Vojvodic, Frank Abild-Pedersen, Jens K. Nørskov. The Journal of Physical Chemistry C. 2013

The Oxygen Reduction Reaction on Nitrogen-Doped Graphene. Felix Studt. Catalysis Letters. 2013

CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional. Felix Studt, Frank Abild-Pedersen, Joel B. Varley, Jens K. Nørskov. Catalysis Letters. 2013

Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters. Lin Li, Ask H. Larsen, Nichols A. Romero, Vitali A. Morozov, Christian Glinsvad, Frank Abild-Pedersen, Jeff Greeley, Karsten W. Jacobsen, Jens K. Nørskov. The Journal of Physical Chemistry Letters. 2012

The Computational Materials Repository. David D. Landis, Jens S. Hummelshøj, Svetlozar Nestorov, Jeff Greeley, Marcin Dułak, Thomas Bligaard, Jens K. Nørskov, Karsten W. Jacobsen. Computing in Science & Engineering. 2012

Finite-Size Effects in O and CO Adsorption for the Late Transition Metals. Andrew A. Peterson, Lars C. Grabow, Thomas P. Brennan, Bonggeun Shong, Chinchun Ooi, Di M. Wu, Christina W. Li, Amit Kushwaha, Andrew J. Medford, Felix Mbuga, Lin Li, Jens K. Nørskov. Topics in Catalysis. 2012

Conventional and acoustic surface plasmons on noble metal surfaces: A time-dependent density functional theory study. Jun Yan, Karsten W. Jacobsen, Kristian S. Thygesen. Physical Review B. 2012

Energetics of Oxygen Adatoms, Hydroxyl Species and Water Dissociation on Pt(111). Eric M. Karp, Charles T. Campbell, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov. The Journal of Physical Chemistry C. 2012

An orbital-overlap model for minimal work functions of cesiated metal surfaces. Sharon H Chou, Johannes Voss, Igor Bargatin, Aleksandra Vojvodic, Roger T Howe, Frank Abild-Pedersen. Journal of Physics: Condensed Matter. 2012

Volcano Relations for Oxidation of Hydrogen Halides over Rutile Oxide Surfaces. Anja Toftelund, Isabela C. Man, Heine A. Hansen, Frank Abild-Pedersen, Thomas Bligaard, Jan Rossmeisl, Felix Studt. ChemCatChem. 2012

Unifying the 2e- and 4e- Reduction of Oxygen on Metal Surfaces. Venkat Viswanathan, Heine A. Hansen, Jan Rossmeisl, Jens K. Nørskov. The Journal of Physical Chemistry Letters. 2012

The energies of formation and mobilities of Cu surface species on Cu and ZnO in methanol and water gas shift atmospheres studied by DFT. Dominik Bjørn Rasmussen, Ton V.W. Janssens, Burcin Temel, Thomas Bligaard, Berit Hinnemann, Stig Helveg, Jens Sehested. Journal of Catalysis. 2012

CO hydrogenation to methanol on Cu-Ni catalysts: Theory and experiment. Felix Studt, Frank Abild-Pedersen, Qiongxiao Wu, Anker D. Jensen, Burcin Temel, Jan-Dierk Grunwaldt, Jens K. Nørskov. Journal of Catalysis. 2012

Modeling van der Waals Interactions in Zeolites with Periodic DFT: Physisorption of n-Alkanes in ZSM-22. Rasmus Brogaard, Poul Georg Moses, Jens K. Nørskov. Catalysis Letters. 2012

Reversible graphene-metal contact through hydrogenation. Srivats Rajasekaran, Sarp Kaya, Frank Abild-Pedersen, Toyli Anniyev, Fan Yang, Dario Stacchiola, Hirohito Ogasawara, Anders Nilsson. Physical Review B. 2012

Evidence of Scrambling over Ruthenium-based Catalysts in Supercritical-water Gasification. Andrew A. Peterson, Marian Dreher, Jörg Wambach, Maarten Nachtegaal, Døren Dahl, Jens K. Nørskov, Frédéric Vogel. ChemCatChem. 2012

Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces. Venkat Viswanathan, Heine A. Hansen, Jan Rossmeisl, Jens K. Nørskov. ACS Catalysis. 2012

Application of a new informatics tool in heterogeneous catalysis: Analysis of methanol dehydrogenation on transition metal catalysts for the production of anhydrous formaldehyde. Adam C. Lausche, Jens S. Hummelshøj, Frank Abild-Pedersen, Felix Studt, Jens K. Nørskov. Journal of Catalysis. 2012

Optical properties of bulk semiconductors and graphene/boron-nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected DFT energies. Jun Yan, Karsten W. Jacobsen, Kristian S. Thygesen. Physical Review B. 2012

Balance of Nanostructure and Bimetallic Interactions in Pt Model Fuel Cell Catalysts: In Situ XAS and DFT Study. Daniel Friebel, Venkat Viswanathan, Daniel J. Miller, Toyli Anniyev, Hirohito Ogasawara, Ask H. Larsen, Christopher P. O’Grady,, Jens K. Nørskov, Anders Nilsson. Journal of the American Chemical Society. 2012

Construction of New Electronic Density Functionals with Error Estimation Through Fitting. Vivian Petzold, Thomas Bligaard, Karsten W. Jacobsen. Topics in Catalysis. 2012

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation. Jess Wellendorff, Keld T. Lundgaard, Andreas Møgelhøj, Vivien Petzold, David D. Landis, Jens K. Nørskov, Thomas Bligaard, Karsten W. Jacobsen. Physical Review B. 2012

Elementary steps of syngas reactions on Mo2C(001): Adsorption thermochemistry and bond dissociation. Andrew J. Medford, Aleksandra Vojvodic, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov. Journal of Catalysis. 2012

The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts. Malte Behrens, Felix Studt, Igor Kasatkin, Stefanie Kühl, Michael Hävecker, Frank Abild-Pedersen, Stefan Zander, Frank Girgsdies, Patrick Kurr, Benjamin-Louis Kniep, Michael Tovar, Richard W. Fischer, Jens K. Nørskov, Robert Schlögl. Science. 2012

Twin Problems of Interfacial Carbonate Formation in Nonaqueous Li–O2 Batteries. Bryan D. McCloskey, Angela Speidel, Rouven Scheffler, Daniel C. Miller, Venkat Viswanathan, Jens S. Hummelshøj, Jens K. Nørskov, Alan C. Luntz. The Journal of Physical Chemistry Letters. 2012

Photoelectrocatalysis and electrocatalysis on silicon electrodes decorated with cubane-like clusters. Yidong Hou, Billie L. Abrams, Peter C. K. Vesborg, Mårten E. Björketun, Konrad Herbst, Lone Bech, Brian Seger, Thomas Pedersen, Ole Hansen , Jan Rossmeisl, Søren Dahl, Jens K. Nørskov, Ib Chorkendorff. Journal of Photonics for Energy. 2012

Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt3Ni(111). Venkat Viswanathan, Heine A. Hansen, Jan Rossmeisl, Thomas Francisco Jaramillo, Heinz Pitsch, Jens K. Nørskov. The Journal of Physical Chemistry C. 2012

Metal Oxide-Supported Platinum Overlayers as Proton-Exchange Membrane Fuel Cell Cathodes. Vladimir Tripković, Frank Abild-Pedersen, Felix Studt, Isotta Cerri, Tetsuo Nagami, Thomas Bligaard, Jan Rossmeisl. ChemCatChem. 2012

A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction. Egill Skúlason, Thomas Bligaard, Sigrídur Gudmundsdóttir, Felix Studt, Jan Rossmeisl, Frank Abild-Pedersen, Tejs Vegge, Hannes Jónssonac, Jens K. Nørskov. Physical Chemistry Chemical Physics. 2012

Solar hydrogen production with semiconductor metal oxides : new directions in experiment and theory. Álvaro Valdés, Jeremie Brillet, Michael Grätzel, Hildur Gudmundsdóttir, Heine A. Hansen, Hannes Jónsson, Peter Klüpfel, Geert-Jan Kroes, Florian Le Formal, Isabela C. Man, Rafael S. Martins, Jens K. Nørskov, Jan Rossmeisl, Kevin Sivula, Aleksandra Vojvodic, Michael Zäch. Physical Chemistry Chemical Physics. 2012

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis. Jens S. Hummelshøj, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard, Jens K. Nørskov. Angewandte Chemie. 2011

Optimizing Perovskites for the Water-Splitting Reaction. Aleksandra Vojvodic, Jens K. Nørskov. Science. 2011

Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries. Venkat Viswanathan, Kristian S. Thygesen, Jens S. Hummelshøj, Jens K. Nørskov, Girish Girishkumar, Bryan D. McCloskey, Alan C. Luntz. The Journal of Chemical Physics. 2011

Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces. Glenn Jones, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov, Thomas Bligaard. Chemical Engineering Science. 2011

Electronic shell structure and chemisorption on gold nanoparticles. Ask H. Larsen, Jesper Kleis, Kristian S. Thygesen, Jens K. Nørskov, Karsten W. Jacobsen. Physical Review B. 2011

Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition‐Metal Substitution. Mónica García-Mota, Aleksandra Vojvodic, Horia Metiu, Isabela C. Man, Hai-Yan Su, Jan Rossmeisl, Jens K. Nørskov. ChemCatChem. 2011

Universal transition state scaling relations for (de)hydrogenation over transition metals. Shenguang Wang, Vivien Petzold, Vladimir Tripkovic, Jesper Kleis, Jakob G. Howalt, Egill Skúlason, Eva M. Fernández, Britt Hvolbæk, Glenn Jones, Anja Toftelund, Hanne Falsig, Mårten Björketun, Felix Studt, Frank Abild-Pedersen, Jan Rossmeisl, Jens K. Nørskov, Thomas Bligaard. Physical Chemistry Chemical Physics. 2011

On the Importance of Gradient-Corrected Correlation for van der Waals Density Functionals. Jess Wellendorff, Thomas Bligaard. Topics in Catalysis. 2011

Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces. William J. Durand, Andrew A. Peterson, Felix Studt, Frank Abild-Pedersen, Jens K. Nørskov. Surface Science. 2011

Finite Size Effects in Chemical Bonding: From Small Clusters to Solids. Jesper Kleis, Jeff Greeley, Nichols A. Romero, Vitali A. Morozov, Hanne Falsig, Ask H. Larsen, Jianmin Lu, Jens J. Mortensen, Marcin Dułak, Kristian S. Thygesen, Jens K. Nørskov, Karsten W. Jacobsen. Catalysis Letters. 2011

Hydrogen evolution on Au(111) covered with submonolayers of Pd. Mårten E. Björketun, Gustav S. Karlberg, Jan Rossmeisl, Ib Chorkendorff, Holger Wolfschmidt, Ulrich Stimming, Jens K. Nørskov. Physical Review B. 2011

The role of transition metal interfaces on the electronic transport in lithium–air batteries. Jingzhe Chen, Jens S. Hummelshøj, Kristian S. Thygesen, Jon S.G. Myrdal, Jens K. Nørskov, Tejs Vegge. Catalysis Today. 2011

Bioinspired molecular co-catalysts bonded to a silicon photocathode for solar hydrogen evolution. Yidong Hou, Billie L. Abrams, Peter C. K. Vesborg, Mårten E. Björketun, Konrad Herbst, Lone Bech, Alessandro M. Setti, Christian D. Damsgaard, Thomas Pedersen, Ole Hansen, Jan Rossmeisl, Søren Dahl, Jens K. Nørskov, Ib Chorkendorff. Nature materials. 2011

Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions. Shenguang Wang, Burcin Temel, Juan A. Shen, Glenn Jones, Lars C. Grabow, Felix Studt, Thomas Bligaard, Frank Abild-Pedersen, Jens K. Nørskov. Catalysis Letters. 2011

Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4. Lars C. Grabow, Felix Studt, Frank Abild-Pedersen, Vivien Petzold, Jesper Kleis, Thomas Bligaard, Jens K. Nørskov. Angewandte Chemie Int. Ed.. 2011

Density functional theory in surface chemistry and catalysis. Jens K. Nørskov, Frank Abild-Pedersen, Felix Studt, Thomas Bligaard. Proceedings of the National Academy of Sciences. 2011

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels. Andrew A. Peterson, Frank Abild-Pedersen, Felix Studt, Jan Rossmeisl, Jens K. Nørskov. Energy & Environmental Science. 2010