High-throughput calculations of catalytic properties of bimetallic alloy surfaces

Authors: Osman Mamun1, Kirsten Winther1*, Jacob Boes1, Thomas Bligaard1*

  1. SLAC National Accelerator Laboratory, 2575 Sand Hill Rd, Menlo Park, CA 94025
  • Corresponding authors emails: winther@stanford.edu, bligaard@stanford.edu

DOI10.24435/materialscloud:2019.0015/v1 (version v1, submitted on 01 May 2019)

How to cite this entry

Osman Mamun, Kirsten Winther, Jacob Boes, Thomas Bligaard, High-throughput calculations of catalytic properties of bimetallic alloy surfaces, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0015/v1.

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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Files

File name Size Description
references.tar.gz
MD5MD5: f9c4b46d909ef69ef877fd1b9f974faf
199.5 MiB Quantum espresso output files, for the calculations for bulk and empty slab references, as well as gas phase molecule references. Contains 4,062 files.
H.tar.gz
MD5MD5: 3280ca9c6445ae4b670978928a42291e
4.3 GiB Quantum Espresso output files, for calculating the adsorption of H onto bimetallic alloy slabs. Contains 17,216 files.
C.tar.gz
MD5MD5: bb1e76d6057b51a6b5b62931f0d73c0f
6.6 GiB Quantum Espresso output files, for calculating the adsorption of C, CH, CH2 and CH3 onto bimetallic alloy slabs. Contains 22,195 files.
N.tar.gz
MD5MD5: c3e61db638d1ee7a0c57260295f51957
4.4 GiB Quantum Espresso output files, for calculating the adsorption of N, NH and NH2 onto bimetallic alloy slabs. Contains 15,930 files
S.tar.gz
MD5MD5: f326f5c6397d7d8d4dcb49f794033715
4.3 GiB Quantum Espresso output files, for calculating the adsorption of S, SH, and a few extra H, onto bimetallic alloy slabs. Contains 16,700 files
O.tar.gz
MD5MD5: ee17829b58c4b910031c1e152830eb9d
5.7 GiB Quantum Espresso output files, for calculating the adsorption of O, OH and H2O onto bimetallic alloy slabs. Contains 19,989 files.
README.txt
MD5MD5: 508026a72f2cef37ea247d166664eb8a
1.6 KiB Guidelines on how to extract and read the data.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

External references

Journal reference
M. Osman, K. Winther, J. Boes, T. Bligaard, Scientific Data, Accepted (2019)

Keywords

DFT Heterogeneous catalysis Chemisorption surfaces

Version history

01 May 2019 [This version]