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Catalysis-hub.org: An Open Electronic Structure Database for Surface Reactions

preprint
revised on 16.11.2018 and posted on 19.11.2018 by Kirsten Winther, Max J. Hoffmann, Osman Mamun, Jacob R. Boes, Jens K. Nørskov, Michal Bajdich, Thomas Bligaard
We present a new open repository for chemical reactions on catalytic surfaces, available at https://www.catalysis-hub.org. The featured Surface Reactions database contains more than 100,000 chemical adsorption and reaction energies obtained from electronic structure calculations, and is continuously being updated with new datasets. In addition to providing quantum-mechanical results for a broad range of reactions and surfaces from different publications, the database features a systematic, large-scale study of chemical adsorption and hydrogenation on bimetallic alloy surfaces. The database contains reaction specific information, such as the surface composition and reaction energy for each reaction, as well as the atomic surface geometries used in the calculations together with the calculation parameters and output, which are essential for data reproducibility. Data can be accessed from the web-interface as well as from a Python API providing direct access from a local workstation. This enables researchers to efficiently use the data as a basis for further calculations and to generate surrogate models for accelerating the discovery of catalytic materials for sustainable energy applications.

Funding

DE-AC02-76SF00515

History

Email Address of Submitting Author

winther@stanford.edu

Institution

SUNCAT Center for Interface Science and Catalysis, SLAC and Stanford University

Country

United States

ORCID For Submitting Author

0000-0003-1254-1165

Declaration of Conflict of Interest

No conflict of interest

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