SUNCAT

Publications

Displaying 281 - 300 of 432

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.

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, 9, 3399-3412. 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.

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.

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.

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.

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.

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.

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.

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.

Trends in Oxygen Electrocatalysis of 3d-Layered (Oxy)(Hydro)Oxides

Zhenghang Zhao, Philomena Schlexer Lamoureux, Ambarish Kulkarni, Michal Bajdich. ChemCatChem. 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.

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.

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.

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.

Center for Interface Science and Catalysis