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Title: Catalysis-Hub.org, an open electronic structure database for surface reactions

Abstract

We present a new open repository for chemical reactions on catalytic surfaces, available at https://www.catalysis-hub.org. The featured database for surface reactions contains more than 100,000 chemisorption 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 surface geometries and calculational parameters, essential for data reproducibility. By providing direct access via the web-interface as well as a Python API, we seek to accelerate the discovery of catalytic materials for sustainable energy applications by enabling researchers to efficiently use the data as a basis for new calculations and model generation.

Authors:
ORCiD logo [1];  [1];  [1];  [1];  [2];  [2]
  1. SLAC National Accelerator Lab., Menlo Park, CA (United States). SUNCAT Center for Interface Science and Catalysis; Stanford Univ., CA (United States). SUNCAT Center for Interface Science and Catalysis, Dept. of Chemical Engineering
  2. SLAC National Accelerator Lab., Menlo Park, CA (United States). SUNCAT Center for Interface Science and Catalysis
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1532486
Grant/Contract Number:  
AC02-76SF00515
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Data
Additional Journal Information:
Journal Volume: 6; Journal Issue: 1; Journal ID: ISSN 2052-4463
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING

Citation Formats

Winther, Kirsten T., Hoffmann, Max J., Boes, Jacob R., Mamun, Osman, Bajdich, Michal, and Bligaard, Thomas. Catalysis-Hub.org, an open electronic structure database for surface reactions. United States: N. p., 2019. Web. doi:10.1038/s41597-019-0081-y.
Winther, Kirsten T., Hoffmann, Max J., Boes, Jacob R., Mamun, Osman, Bajdich, Michal, & Bligaard, Thomas. Catalysis-Hub.org, an open electronic structure database for surface reactions. United States. doi:10.1038/s41597-019-0081-y.
Winther, Kirsten T., Hoffmann, Max J., Boes, Jacob R., Mamun, Osman, Bajdich, Michal, and Bligaard, Thomas. Tue . "Catalysis-Hub.org, an open electronic structure database for surface reactions". United States. doi:10.1038/s41597-019-0081-y. https://www.osti.gov/servlets/purl/1532486.
@article{osti_1532486,
title = {Catalysis-Hub.org, an open electronic structure database for surface reactions},
author = {Winther, Kirsten T. and Hoffmann, Max J. and Boes, Jacob R. and Mamun, Osman and Bajdich, Michal and Bligaard, Thomas},
abstractNote = {We present a new open repository for chemical reactions on catalytic surfaces, available at https://www.catalysis-hub.org. The featured database for surface reactions contains more than 100,000 chemisorption 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 surface geometries and calculational parameters, essential for data reproducibility. By providing direct access via the web-interface as well as a Python API, we seek to accelerate the discovery of catalytic materials for sustainable energy applications by enabling researchers to efficiently use the data as a basis for new calculations and model generation.},
doi = {10.1038/s41597-019-0081-y},
journal = {Scientific Data},
number = 1,
volume = 6,
place = {United States},
year = {2019},
month = {5}
}

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Works referenced in this record:

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