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SUNCAT Publications

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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, 123, 2281-2285. 2019.
Absence of Oxidized Phases in Cu under CO Reduction Conditions. Soren B. Scott, Thomas V. Hogg, Alan T. Landers, Thomas Maagaard, Erlend Bertheussen, John C. Lin, Ryan C. Davis, Jeffrey W. Beeman, Drew Higgins, Walter S. Drisdell, Christopher Hahn, Apurva Mehta, Brian Seger, Thomas F. Jaramillo, Ib Chorkendorff. ACS Energy Letters, 4, 803-804. 2019.
A coordination-based model for transition metal alloy nanoparticles. Luke T Roling, Tej Choksi, Frank Abild-Pedersen. Nanoscale, 11, 4438-4452. 2019.
A high-throughput energy-dispersive tender X-ray spectrometer for shot-to-shot sulfur measurements. Baxter Abraham, Stanislaw Nowak, Clemens Weninge, Rebecca Armenta, Jim Defever, David Day, Gabriella Carini, Kazutaka Nakahara, Alessandro Gallo, Silke Nelson, Dennis Nordlund, Thomas Kroll, Mark S. Hunter, Tim van Driel, Diling Zhu, Tsu-Chien Weng, Roberto Alonso-Mori, Dimosthenis Sokaras. Journal of Synchrotron Radiation, 26, 629. 2019.
Enhancing Electrocatalytic Water Splitting by Strain Engineering. Bo You , Michael T. Tang , Charlie Tsai, Frank Abild‐Pedersen, Xiaolin Zheng, Hong Li. Advanced Materials, 31, 1807001. 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, 4, 720-728. 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, 2, 149-156. 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, 11, 799-809. 2018.
Noble metal supported hexagonal boron nitride for the oxygen reduction reaction: a DFT study. Seoin Back, Samira Siahrostami. Nanoscale Advances, 1, 132-139. 2019.
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, 19, 520-529. 2019.
pH effects on the electrochemical reduction of CO(2) towards C2 products on stepped copper. Xinyan Liu, Philomena Schlexer, Jianping Xiao, Yongfei Ji, Lei Wang, Robert B. Sandberg, Michael Tang, Kristopher S. Brown, Hongjie Peng, Stefan Ringe, Christopher Hahn, Thomas F. Jaramillo, Jens K. Nørskov , Karen Chan. Nature Communications, 10. 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, 4, 352-357. 2019.
Prediction of stable and active (oxy-hydro) oxide nanoislands on noble metal supports for electrochemical oxygen reduction reaction. Seoin Back, Martin H. Hansen, Jose A. Garrido Torres, Zhenghang Zhao, Jens K. Nørskov, Samira Siahrostami, Michal Bajdich. ACS Applied Materials & Interfaces. 2018.
Gas-Diffusion Electrodes for Carbon Dioxide Reduction: A New Paradigm. Drew Higgins, Christopher Hahn, Chengxiang Xiang, Thomas F. Jaramillo, Adam Z. Weber. ACS Energy Letters, 4, 317-324. 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, 681, 122. 2019.
Theoretical Approaches to Describing the Oxygen Reduction Reaction Activity of Single Atom Catalysts. Anjli M Patel, Stefan Ringe, Samira Siahrostami, Michal Bajdich, Jens K. Nørskov , Ambarish R Kulkarni. Journal of Physical Chemistry C, 122 , 29307. 2018.
Guiding Electrochemical Carbon Dioxide Reduction Toward Carbonyls Using Copper Silver Thin Films with Interphase Miscibility. Drew Higgins, Alan T. Landers, Yongfei Ji, Stephanie Nitopi, Carlos G. Morales-Guio, Lei Wang, Karen Chan, Christopher Hahn, Thomas F. Jaramillo. ACS Energy Letters, 3, 2947-2955. 2018.
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, 122, 26563-26569. 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, 25, 1673-1682. 2018.
Improved CO2 reduction activity towards C2+ alcohols on a tandem gold on copper electrocatalyst. Carlos G. Morales-Guio, Etosha R. Cave, Stephanie A. Nitopi, Jeremy T. Feaster, Lei Wang, Kendra P. Kuhl, Ariel Jackson, Natalie C. Johnson, David N. Abram, Toru Hatsukade, Christopher Hahn, Thomas F. Jaramillo. Nature Catalysis, 1, 764-771. 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, 148, 3583-3591. 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, 8, 10555. 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, 140, 12930-12939. 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, 8, 10148-10155. 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, 122 , 22544-22548. 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, 130, 15265-15270. 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, 1 , 5258-5267. 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, 9, 3202 . 2018.
A Strong Support Effect in Selective Propane Dehydrogenation Catalyzed by Ga(i-Bu)3 Grafted onto γ-Alumina and Silica. Kai C Szeto, Zachary R Jones, Nicolas Merle, César Rios, Alessandro Gallo, Frederic Le Quemene, Laurent Delevoye, Régis M Gauvin, Susannah L Scott, Mostafa Taoufik. ACS Catalysis, 8, 7566-7577. 2018.
Direct Methane to Methanol: The Selectivity-Conversion Limit and Design Strategies. Allegra A. Latimer, Arvin Kakekhani, Ambarish Kulkarni, Jens K. Nørskov. ACS Catalysis, 8, 6894. 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, 122, 16023-16032. 2018.
The Role of Subsurface Oxygen on Cu Surfaces for CO2 Electrochemical Reduction. Meredith Fields, Xin Hong, Jens K Nørskov, Karen Chan. Journal of Physical Chemistry C, 122 , 16209-16215. 2018.
Theoretical Investigations of Transition-Metal Surface Energies Under Lattice Strain and CO Environment. Michael Tang, Zachary Ulissi, Karen Chan. The Journal of Physical Chemistry C, 122 , 14481-14487. 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, 140, 7851-7859. 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, 57 , 7222-7238. 2018.
Standards and Protocols for Data Acquisition and Reporting for Studies of the Electrochemical Reduction of Carbon Dioxide. Ezra L. Clark, Joaquin Resasco, Alan T. Landers, John C. Lin, Linh-Thao Chung, Amber Walton, Christopher Hahn, Thomas F. Jaramillo, Alexis T. Bell. ACS Catalysis, 8, 6560-6570. 2018.
The Predominance of Hydrogen Evolution on Transition Metal Sulfides and Phosphides under CO2 Reduction Conditions: An Experimental and Theoretical Study. Alan T. Landers, Meredith Fields, Daniel A. Torelli, Jianping Xiao, Thomas R. Hellstern, Sonja A. Francis, Charlie Tsai, Jakob Kibsgaard, Nathan S. Lewis, Karen Chan, Christopher Hahn, Thomas F. Jaramillo. ACS Energy Letters, 3, 1450-1457. 2018.
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, 20, 3813-3818. 2018.
The Role of Sodium in Tuning Product Distribution in Syngas Conversion by Rh Catalysts. Nuoya Yang, Xinyan Liu, Arun S. Asundi, Jens K. Nørskov, Stacey F. Bent. Catalysis Letters, 148, 289
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, 121, 19807-19815. 2017.
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, 8, 4017-4024. 2018.
A theoretical study of the effect of a non-aqueous proton donor on electrochemical ammonia synthesis. Shaama Mallikarjun Sharada, Aayush Singh, Brian Andrew Rohr, Yanjing Su, Lijie Qiao, Jens K. Nørskov. Physical Chemistry Chemical Physics, 20, 4982. 2018.
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, 122, 12251-12258. 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, 1, 1990-1999. 2018.
Theoretical Investigations of the Electrochemical Reduction of CO on Single Metal Atoms Embedded in Graphene. Charlotte Kirk, Leanne D. Chen, Samira Siahrostami, Mohammadreza Karamad, Michal Bajdich, Johannes Voss, Jens K. Nørskov, Karen Chan. ACS Central Science, 3, 1286-1293. 2017.
Structure‐Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability. Luke T Roling, Frank Abild‐Pedersen. ChemCatChem, 10, 1643-1650. 2018.
Single Metal Atoms Anchored in Two-Dimensional Materials: Bifunctional Catalysts for Fuel Cell Applications. Seoin Back, Ambarish R. Kulkarni, Samira Siahrostami. Chem Cat Chem, 10, 1-7. 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, 8, 3447-3453. 2018.