SUNCAT Publications

Displaying 1 - 50 of 432
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.
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.
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, 152, 094701. 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, 152, 094702. 2020.
Implications of the Fractional Charge of Hydroxide at the Electro-Chemical Interface. Joseph A. Gauthier, Leanne D. Chen, Michal Bajdich, Karen Chan. Physical Chemistry Chemical Physics
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.
Selective reduction of CO to acetaldehyde with CuAg electrocatalysts. Lei Wang, Drew C. Higgins, Yongfei Ji, Carlos G. Morales-Guio, Karen Chan, Christopher Hahn, Thomas F. Jaramillo. Proceedings of the National Academy of Sciences. 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, 13, 622-634. 2020.
Understanding the Origin of Highly Selective CO2 Electroreduction to CO on Ni, N-doped Carbon Catalysts. David M. Koshy, Shucheng Chen, Dong Un Lee, Michaela Burke Stevens, Ahmed M. Abdellah, Samuel M. Dull, Gan Chen, Dennis Nordlund, Alessandro Gallo, Christopher Hahn, Drew C. Higgins, Zhenan Bao, Thomas F. Jaramillo. Angewandte Chemie International Edition. 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, 10, 852-863. 2020.
Double layer charging driven carbon dioxide adsorption limits the rate of electrochemical carbon dioxide reduction on Gold. Stefan Ringe, Carlos G. Morales-Guio, Leanne D. Chen, Meredith Fields, Thomas F. Jaramillo, Christopher Hahn, Karen Chan. Nature Communications, 11, 33. 2020.
The Materials Research Platform: Defining the Requirements from User Stories. M. Aykol, J. S. Hummelshøj, A. Anapolsky, K. Aoyagi, M. Z. Bazant, T. Bligaard, R. D. Braatz, S. Broderick, D. Cogswell, J. Dagdelen, W. Drisdell, E. Garcia, K. Garikipati, V. Gavini, W. E. Gent, L. Giordano, C. P. Gomez, R. Gomez-Bombarelli, C. Balaji Gopal, J. M. Gregoire, J. C. Grossman, P. Herring, L. Hung, T. F. Jaramillo, L. King, H.-K. Kwon, R. Maekawa, A. M. Minor, J. H. Montoya, T. Mueller, C. Ophus, K. Rajan, R. Ramprasad, B. Rohr, D. Schweigert, Y. Shao-Horn, Y. Suga, S. K. Suram, V. Viswanathan, J. F. Whitacre, A. P. Willard, O. Wodo, C. Wolverton, B. D. Storey. Matter, 1, 1433-1438. 2019.
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.
Facile Electron Transfer to CO 2 During Adsorption at the Metal | Solution Interface. Joseph A Gauthier, Meredith Fields, Michal Bajdich, Leanne D Chen, Robert B. Sandberg, Karen Chan, Jens K. Nørskov. 2019.
Improved Oxygen Reduction Reaction Activity of Nanostructured CoS2 through Electrochemical Tuning. Wei-Wei Zhao, Pallavi Bothra, Zhiyi Lu, Yanbin Li, Kai Liu, Li-Ping Mei, Zhenghang Zhao, Guangxu Chen, Seoin Back, Samira Siahrostami, Ambarish Kulkarni, Jens K. Nørskov, Michal Bajdich, Yi Cui. ACS Aplied Energy Materials. 2019.
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, 14, 1071-1074. 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, 1901824. 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, 9, 4593-4599. 2019.
Aqueous Electrochemical Reduction of Carbon Dioxide and Carbon Monoxide into Methanol with Cobalt Phthalocyanine. Etienne Boutin, Min Wang, John C. Lin, Matthieu Mesnage, Daniela Mendoza, Benedikt Lassalle-Kaiser, Christopher Hahn, Thomas F. Jaramillo, Marc Robert. Angewandte Chemie International Edition, 58. 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, 10, 3997. 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, 2, 748-755. 2019.
Understanding cation effects in electrochemical CO2 reduction. Stefan Ringe, Ezra L. Clark, Joaquin Resasco, Amber Walton, Brian Seger, Alexis T. Bell, Karen Chan. Energy and Environmental Science. 2019.
Strategies toward Selective Electrochemical Ammonia Synthesis. Aayush Singh, Brian Andrew Rohr, Michael Statt, Jay A Schwalbe, Matteo Cargnello , Jens K. Nørskov. ACS Catalysis, 9, 8316-8324. 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, 100, 035439. 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, 98, 7578-7587. 2019.
Practical Considerations for Continuum Models Applied to Surface Electrochemistry. Joseph A. Gauthier , Colin F. Dickens, Stefan Ringe, Karen Chan. ChemPhysChem, 20, 1-8. 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, 11, 26863-26871. 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, 123, 18960-18977. 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, 16, 270-282. 2019.
Directing Selectivity in Catalysis with Surface Area: Electrochemically Converting Carbon Monoxide to Liquid Fuels. Lei Wang, Stephanie A. Nitopi, Andrew B. Wong, Jonathan L. Snider, Adam C. Nielander, Carlos G. Morales-Guio, Marat Orazov, Drew C. Higgins, Christopher Hahn, Thomas F. Jaramillo. Nature Catalysis, 2, 702-708. 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.
Stabilization of reactive Co4O4 cubane oxygen-evolution catalysts within porous frameworks. Andy I. Nguyen, Kurt M. Van Allsburg, Maxwell W. Terban, Michal Bajdich, Julia Oktawiec, Jaruwan Amtawong, Micah S. Ziegler, James P. Dombrowski, K. V. Lakshmi, Walter S. Drisdell, Junko Yano, Simon J. L. Billinge, T. Don Tilley. Proceedings of the national academy of sciences. 2019.
High-throughput calculations of catalytic properties of bimetallic alloy surfaces. Osman Mamun, Kirsten T. Winther, Jacob R. Boes, Thomas Bligaard. Scientific Data , 6, 76. 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, 6, 75. 2019.
Self-Selective Catalyst Synthesis for CO2 Reduction. Hongxia Wang, Zheng Liang, Michael Tang, Guangxu Chen, Yanbin Li, Wei Chen, Dingchang Lin, Zewen Zhang, Guangmin Zhou, Jun Li, Zhiyi Lu, Karen Chan, Tianwei Tan, Yi Cui. Joule, 3, 1927-1936. 2019.
Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte. Stephanie Nitopi, Erlend Bertheussen, Soren B. Scott, Xinyan Liu, Albert K. Engstfeld, Sebastian Horch, Brian Seger, Ifan E.L. Stephens, Karen Chan, Christopher Hahn, Jens K. Nørskov, Thomas F. Jaramillo, Ib Chorkendorff. Chemical Reviews, 119, 7610-7672. 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, 12, 3491-3500. 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, 11, 3581-3601. 2019.
What would it take for renewably-powered electrosynthesis to displace petrochemical processes?. Phil De Luna, Christopher Hahn, Drew Higgins, Shaffiq Jaffer, Thomas F. Jaramillo, Edward H. Sargent. Science, 364, eaav3506. 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, 122, 156001. 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, 10, 2264-2269. 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, 2, 3488. 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, 10, 1852-1859. 2019.