materialscloud:2019.0015/v1
Published May 1, 2019 | Version v1
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High-throughput calculations of catalytic properties of bimetallic alloy surfaces

Creators

  • 1. SLAC National Accelerator Laboratory, 2575 Sand Hill Rd, Menlo Park, CA 94025

* Contact person

Description

We present a large dataset of adsorption of H, C, N, O and S onto more than 2,000 metallic and bimetallic alloy surfaces, consisting of approximately 90,000 DFT calculations performed in Quantum Espresso. The alloys are constructed from all possible combinations of 37 metals into AB and A3B stoichiometries, in the L1_0 and L1_2 structures respectively, where the 37 metals in the A1 structure are included as well. Slabs are cleaved along the 111 facet for A1 and L1_2 and along the 101 facet for L1_0, and all possible adsorption sites are sampled. In addition to the monoatomic adsorbates, adsorption of CH, CH2, CH3, NH, NH2, OH, H2O and SH is sampled for a smaller subset of alloys.

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References

Journal reference (Paper in Scientific Data describing the dataset.)
O. Mamun, K. T. Winther, J. R. Boes, T. Bligaard Sci Data 6, 76 (2019)., doi: 10.1038/s41597-019-0080-z

Website (Catalysis-hub record with structures and parsed adsorption energies. See also https://github.com/SUNCAT-Center/CatHub for Python interface to data.)
O. Mamun, K. T. Winther, J. R. Boes, T. Bligaard: High-throughput calculations of catalytic properties of bimetallic alloy surfaces.