High-throughput calculations of catalytic properties of bimetallic alloy surfaces


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{
  "id": "117", 
  "revision": 1, 
  "metadata": {
    "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.", 
    "is_last": true, 
    "doi": "10.24435/materialscloud:2019.0015/v1", 
    "id": "117", 
    "publication_date": "May 01, 2019, 00:00:00", 
    "title": "High-throughput calculations of catalytic properties of bimetallic alloy surfaces", 
    "references": [
      {
        "comment": "", 
        "url": "", 
        "type": "Journal reference", 
        "citation": "M. Osman, K. Winther, J. Boes, T. Bligaard, Scientific Data,  Accepted (2019)", 
        "doi": ""
      }
    ], 
    "_oai": {
      "id": "oai:materialscloud.org:117"
    }, 
    "edited_by": 98, 
    "contributors": [
      {
        "familyname": "Mamun", 
        "givennames": "Osman", 
        "affiliations": [
          "SLAC National Accelerator Laboratory, 2575 Sand Hill Rd, Menlo Park, CA 94025"
        ]
      }, 
      {
        "familyname": "Winther", 
        "givennames": "Kirsten", 
        "affiliations": [
          "SLAC National Accelerator Laboratory, 2575 Sand Hill Rd, Menlo Park, CA 94025"
        ], 
        "email": "winther@stanford.edu"
      }, 
      {
        "familyname": "Boes", 
        "givennames": "Jacob", 
        "affiliations": [
          "SLAC National Accelerator Laboratory, 2575 Sand Hill Rd, Menlo Park, CA 94025"
        ]
      }, 
      {
        "familyname": "Bligaard", 
        "givennames": "Thomas", 
        "affiliations": [
          "SLAC National Accelerator Laboratory, 2575 Sand Hill Rd, Menlo Park, CA 94025"
        ], 
        "email": "bligaard@stanford.edu"
      }
    ], 
    "license": "Creative Commons Attribution 4.0 International", 
    "conceptrecid": "116", 
    "keywords": [
      "DFT", 
      "Heterogeneous catalysis", 
      "Chemisorption", 
      "surfaces"
    ], 
    "owner": 11, 
    "license_addendum": "", 
    "mcid": "2019.0015/v1", 
    "version": 1, 
    "_files": [
      {
        "description": "Quantum espresso output files, for the calculations for bulk and empty slab references, as well as gas phase molecule references. Contains 4,062 files.", 
        "key": "references.tar.gz", 
        "checksum": "md5:f9c4b46d909ef69ef877fd1b9f974faf", 
        "size": 209154187
      }, 
      {
        "description": "Quantum Espresso output files, for calculating the adsorption of H onto bimetallic alloy slabs. Contains 17,216 files.", 
        "key": "H.tar.gz", 
        "checksum": "md5:3280ca9c6445ae4b670978928a42291e", 
        "size": 4576257895
      }, 
      {
        "description": "Quantum Espresso output files, for calculating the adsorption of C, CH, CH2 and CH3 onto bimetallic alloy slabs. Contains 22,195 files.", 
        "key": "C.tar.gz", 
        "checksum": "md5:bb1e76d6057b51a6b5b62931f0d73c0f", 
        "size": 7077448822
      }, 
      {
        "description": "Quantum Espresso output files, for calculating the adsorption of N, NH and NH2 onto bimetallic alloy slabs. Contains 15,930 files", 
        "key": "N.tar.gz", 
        "checksum": "md5:c3e61db638d1ee7a0c57260295f51957", 
        "size": 4692813239
      }, 
      {
        "description": "Quantum Espresso output files, for calculating the adsorption of S, SH, and a few extra H, onto bimetallic alloy slabs. Contains 16,700 files", 
        "key": "S.tar.gz", 
        "checksum": "md5:f326f5c6397d7d8d4dcb49f794033715", 
        "size": 4585262475
      }, 
      {
        "description": "Quantum Espresso output files, for calculating the adsorption of O, OH and H2O onto bimetallic alloy slabs. Contains 19,989 files.", 
        "key": "O.tar.gz", 
        "checksum": "md5:ee17829b58c4b910031c1e152830eb9d", 
        "size": 6077264351
      }, 
      {
        "description": "Guidelines on how to extract and read the data.", 
        "key": "README.txt", 
        "checksum": "md5:508026a72f2cef37ea247d166664eb8a", 
        "size": 1625
      }
    ], 
    "status": "published"
  }, 
  "created": "2020-05-12T13:52:41.676959+00:00", 
  "updated": "2019-05-01T00:00:00+00:00"
}