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Displaying 1 - 15 of 15

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, 108, 937-943. 2011.

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, 15, 125021. 2013.

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, 57, 80-88. 2014.

Degree of rate control approach to computational catalyst screening

Christopher A. Wolcott, Andrew J. Medford, Felix Studt, Charles T. Campbell. Journal of Catalysis, 330, 197-207. 2015.

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

Zachary W. Ulissi, Andrew J. Medford, Thomas Bligaard, Jens K. Nørskov. Nature Communications

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, 156-162. 2018.

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.

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.

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.

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.

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.

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.

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.

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.

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.

Center for Interface Science and Catalysis

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