High-throughput thiophene adsorption calculations on bimetallic surfaces

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{
  "revision": 5, 
  "id": "1963", 
  "created": "2023-11-07T05:27:11.937871+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:b8-2r", 
    "status": "published", 
    "title": "High-throughput thiophene adsorption calculations on bimetallic surfaces", 
    "mcid": "2023.169", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Thiophene adsorbed on (100) bimetallic surfaces in hollow45 adsorption configurations", 
        "key": "GeometryOptimizations.tar.gz", 
        "size": 2786515078, 
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      {
        "description": "Clean surface calculations and thiophene gas phase calculations", 
        "key": "CleanSurfaces.tar.gz", 
        "size": 172787450, 
        "checksum": "md5:b5f05415ea73c9c26bdb88559b1313ee"
      }, 
      {
        "description": "Corresponding Bader charges of thiophene adsorbed on (100) bimetallic surfaces in hollow45 adsorption configurations", 
        "key": "BaderCharges.tar.gz", 
        "size": 39266587, 
        "checksum": "md5:9aea00df3e5cce3243f511b4a56f9d31"
      }, 
      {
        "description": "README file", 
        "key": "README.txt", 
        "size": 1123, 
        "checksum": "md5:5e9150f675aabac2fe4da2e87a1e0733"
      }
    ], 
    "owner": 1186, 
    "_oai": {
      "id": "oai:materialscloud.org:1963"
    }, 
    "keywords": [
      "DFT", 
      "Thiophene", 
      "Heterogenous catalysis", 
      "Surfaces", 
      "Chemisorption"
    ], 
    "conceptrecid": "1962", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "https://doi.org/10.1016/j.cdc.2024.101155", 
        "url": "https://www.sciencedirect.com/science/article/abs/pii/S2405830024000430", 
        "comment": "Paper in where the data is discussed", 
        "citation": "S. Chapman, I. Michael, W. Malone, High-throughput Thiophene Adsorption Calculations on Bimetallic Surfaces, Chemical Data Collections (Accepted)"
      }
    ], 
    "publication_date": "Nov 09, 2023, 12:21:58", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1963", 
    "description": "We present a large dataset of density functional theory calculations of thiophene (C4H4S) adsorbed on metallic and bimetallic (100) surfaces performed in Quantum Espresso.  In total 1131 different surfaces were explored resulting in 2235 total calculations.  Slabs were built from 37 different possible elements in the stoichiometry of A3B, Ll2 structures.  The 37 single element slabs, A1 structures, were included as well.  Slabs were cleaved in the (100) direction.  Two hollow adsorption sites were chosen to be explored over bimetallic surfaces and one hollow configuration for the single metal surfaces.   Bader charge analysis files are also presented.", 
    "version": 1, 
    "contributors": [
      {
        "affiliations": [
          "Department of Physics, Tuskegee University, 1200 W. Montgomery Rd. Tuskegee, AL 36088"
        ], 
        "familyname": "Chapman", 
        "givennames": "Soleil"
      }, 
      {
        "affiliations": [
          "Department of Physics, Tuskegee University, 1200 W. Montgomery Rd. Tuskegee, AL 36088"
        ], 
        "familyname": "Michael", 
        "givennames": "Innis"
      }, 
      {
        "email": "wmalone@tuskegee.edu", 
        "affiliations": [
          "Department of Physics, Tuskegee University, 1200 W. Montgomery Rd. Tuskegee, AL 36088"
        ], 
        "familyname": "Malone", 
        "givennames": "Walter"
      }
    ], 
    "edited_by": 1186
  }, 
  "updated": "2024-07-05T19:59:28.582578+00:00"
}