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SUNCAT Publications

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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, 4. 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, 4024-4032. 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.
A Comparative Study of Electrical Double Layer Effects for CO Reduction Reaction Kinetics. Viswanath Pasumarthi, Henry Yu, Sneha A Akhade, Frank Abild-Pedersen, Joel B Varley, Michal Bajdich. Journal of Physical Chemistry C. 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, 6, 618-627. 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, 30. 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, 2962-2969. 2023.
A Framework for Understanding Efficient Diurnal CO2 Reduction Using Si and GaAs Photocathodes. Kyra M. K. Yap, Sang-Won Lee, Myles A. Steiner, Jaime E. Aviles Acosta, Dongkyun Kim, Dongwhan Kim, Emily L. Warren, Adam C. Nielander, Thomas F. Jaramillo. Chem Catalysis. 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, 3. 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.
Ferricyanide photo-aquation pathway revealed by combined femtosecond Kβ main line and valence-to-core x-ray emission spectroscopy. Marco Reinhard, Alessandro Gallo, Meiyuan Guo, Angel T. Garcia-Esparza, Elisa Biasin, Muhammad Qureshi, Alexander Britz, Kathryn Ledbetter, Kristjan Kunnus, Clemens Weninger, Tim van Driel, Joseph Robinson, James M. Glownia, Kelly J.Gaffney, Thomas Kroll, Tsu-Chien Weng, Roberto Alonso-Mori, Dimosthenis Sokaras. Nature Communications, 14. 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, 13, 6268-6279. 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, 7. 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, 145, 8726-8733. 2023.
Insights into Active Sites and Mechanisms of Benzyl Alcohol Oxidation on Nickel–Iron Oxyhydroxide Electrodes. Lingze Wei, Md Delowar Hossain, Michael J Boyd, Jaime Aviles-Acosta , Melissa E Kreider, Adam C Nielander, Michaela Burke Stevens, Thomas F Jaramillo, Michal Bajdich, Christopher Hahn. ACS Catalysis
Reliable reporting of Faradaic efficiencies for electrocatalysis research. Paul Kempler, Adam C. Nielander. Nature Communications, 14. 2023.
X-ray free electron laser studies of electron and phonon dynamics of graphene adsorbed on copper. Hirohito Ogasawara, Han Wang, Jörgen Gladh, Alessandro Gallo, Ralph Page, Johannes Voss, Alan Luntz, Elias Diesen, Frank Abild-Pedersen, Anders Nilsson, Markus Soldemo, Marc Zajac, Andrew Attar, Michelle E. Chen, Sang Wan Cho, Abhishek Katoch, Ki-Jeong Kim, Kyung Hwan Kim, Minseok Kim, Soonnam Kwon, Sang Han Park, Henrique Ribeiro, Sami Sainio, Hsin-Yi Wang, Cheolhee Yang, Tony Heinz. Phys. Rev. Materials, 7, 024005. 2023.
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, 14, 792. 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, 127, 2127-2146. 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, 13, 1812-1822. 2023.
Atom-Specific Probing of Electron Dynamics in an Atomic Adsorbate by Time-Resolved X-Ray Spectroscopy. Simon Schreck, Elias Diesen, Martina Dell'Angela, Chang Liu, Matthew Weston, Flavio Capotondi, Hirohito Ogasawara, Jerry LaRue, Roberto Costantini, Martin Beye, Pieter S. Miedema, Joakim Halldin Stenlid, Jörgen Gladh, Boyang Liu, Hsin-Yi Wang, Fivos Perakis, Filippo Cavalca, Sergey Koroidov, Peter Amann, Emanuele Pedersoli, Denys Naumenko, Ivaylo Nikolov, Lorenzo Raimondi, Frank Abild-Pedersen, Tony F. Heinz, Johannes Voss, Alan C. Luntz, Anders Nilsson. Phys. Rev. Lett., 129, 276001. 2022.
Resolving Atomistic Structure and Oxygen Evolution Activity in Nickel Antimonates. Karun K. Rao, Lan Zhou , Yungchieh Lai , Matthias Richter , Xiang Li , Yubing Lu, Junko Yano , John Gregoire , Michal Bajdich. Journal of Materials Chemistry A , 11 , 5166-5178. 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 , 15 , 1513-1524. 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, 144, 22549-22561. 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, 8, 230-235. 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.
Symmetry-resolved CO desorption and oxidation dynamics on O/Ru(0001) probed at the C K-edge by ultrafast X-ray spectroscopy. J. LaRue, B. Liu, G.L.S. Rodriguez, C. Liu, J. A. Garrido Torres, S. Schreck, E. Diesen, M. Weston, H. Ogasawara, F. Perakis, M. Dell'Angela, F. Capotondi, D. Ball, C. Carnahan, G. Zeri, L. Giannessi, E. Pedersoli, D. Naumenko, P. Amann, I. Nikolov, L. Raimondi, C. Spezzani, M. Beye, J. Voss, H.-Y. Wang, F. Cavalca, J. Gladh, S. Koroidov, F. Abild-Pedersen, M. Kolb, P. S. Miedema, R. Costantini, T. Heinz, A. Luntz, L.G.M. Pettersson, A. Nilsson. J. Chem. Phys.. 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, 12, 10826-10840. 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, 5. 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, 8, 163. 2022.
New challenges in oxygen reduction catalysis: a consortium retrospective to inform future research. Michaela Burke Stevens, Megha Anand, Melissa E. Kreider, Eliza K. Price, Jose A. Zamora Zeledon, Liang Wang, Jiayu Peng, Hao Li, John M. Gregoire, Jens Hummelshoj, Thomas F. Jaramillo, Hongei Jia, Jens K. Norskov, Yuriy Roman-Leshkov, Yang Shao-Horn, Brian D. Storey, Santosh K. Suram, Steven B. Torrisi, Joseph H. Montoya. Energy & Environmental Science, 15, 3775-3794. 2022.
Screening binary alloys for electrochemical CO 2 reduction towards multi-carbon products. Jiang Li , Joakim Halldin Stenlid , Michael T Tang, Hong-Jie Peng , Frank Abild-Pedersen. Journal of Materials Chemistry A, 10, 16171-16181. 2022.
Addressing solar photochemistry durability with an amorphous nickel antimonate photoanode. Lan Zhou, Elizabeth A. Peterson, Karun K. Rao, Yubing Lu, Xiang Li, Yungchieh Lai, Sage R. Bauers, Matthias H. Richter, KevinKan , Yu Wang , Paul F. Newhouse, Junko Yano, Jeffrey B. Neaton, Michal Bajdich, John M. Gregoire. Cell Reports Physical Science. 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, 169, 066505. 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, 598, 153767. 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, 5, 374-381. 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, 7, 1939-1946. 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, 126, 7903-7909. 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, 16, 6334-6348. 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, 144, 5739-5744. 2022.