Catalysis-Hub.org, an open electronic structure database for surface reactions
10.1038/s41597-019-0081-y
Crossref journal-article
Springer Science and Business Media LLC
Scientific Data (297)
Abstract

AbstractWe 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.

Bibliography

Winther, K. T., Hoffmann, M. J., Boes, J. R., Mamun, O., Bajdich, M., & Bligaard, T. (2019). Catalysis-Hub.org, an open electronic structure database for surface reactions. Scientific Data, 6(1).

Authors 6
  1. Kirsten T. Winther (first)
  2. Max J. Hoffmann (additional)
  3. Jacob R. Boes (additional)
  4. Osman Mamun (additional)
  5. Michal Bajdich (additional)
  6. Thomas Bligaard (additional)
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Dates
Type When
Created 6 years, 3 months ago (May 28, 2019, 6:04 a.m.)
Deposited 2 years, 8 months ago (Dec. 16, 2022, 11:18 p.m.)
Indexed 2 days, 2 hours ago (Aug. 27, 2025, 12:07 p.m.)
Issued 6 years, 3 months ago (May 28, 2019)
Published 6 years, 3 months ago (May 28, 2019)
Published Online 6 years, 3 months ago (May 28, 2019)
Funders 1
  1. DOE | SC | Basic Energy Sciences 10.13039/100006151 Basic Energy Sciences

    Region: Americas

    gov (National government)

    Labels6
    1. Office of Basic Energy Sciences
    2. DOE Office of Basic Energy Sciences
    3. US Department of Energy's Basic Energy Sciences
    4. DOE Basic Energy Sciences
    5. Department of Energy Basic Energy Sciences Program
    6. BES
    Awards1
    1. DE-AC02-76SF00515

@article{Winther_2019, title={Catalysis-Hub.org, an open electronic structure database for surface reactions}, volume={6}, ISSN={2052-4463}, url={http://dx.doi.org/10.1038/s41597-019-0081-y}, DOI={10.1038/s41597-019-0081-y}, number={1}, journal={Scientific Data}, publisher={Springer Science and Business Media LLC}, author={Winther, Kirsten T. and Hoffmann, Max J. and Boes, Jacob R. and Mamun, Osman and Bajdich, Michal and Bligaard, Thomas}, year={2019}, month=may }