Data-intensive exploration of the photoelectrochemical responses of main-group metal sulfides

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{
  "updated": "2025-01-10T13:51:50.797040+00:00", 
  "metadata": {
    "version": 1, 
    "conceptrecid": "2523", 
    "_oai": {
      "id": "oai:materialscloud.org:2524"
    }, 
    "owner": 1158, 
    "contributors": [
      {
        "familyname": "Katzbaer", 
        "affiliations": [
          "Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, United States"
        ], 
        "givennames": "Rowan R."
      }, 
      {
        "familyname": "Gelin", 
        "affiliations": [
          "Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States"
        ], 
        "givennames": "Simon"
      }, 
      {
        "familyname": "Theibault", 
        "affiliations": [
          "Department of Chemistry, Cornell University, Cornell, New York 14850, United States"
        ], 
        "givennames": "Monica J."
      }, 
      {
        "familyname": "Khan", 
        "affiliations": [
          "Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States"
        ], 
        "givennames": "Mohammed M."
      }, 
      {
        "familyname": "Chandler", 
        "affiliations": [
          "Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States"
        ], 
        "givennames": "Cierra"
      }, 
      {
        "familyname": "Colonna", 
        "affiliations": [
          "Laboratory for Materials Simulations, Paul Scherrer Institute, 5232 Villigen, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, 1015 Lausanne, Switzerland"
        ], 
        "givennames": "Nicola"
      }, 
      {
        "familyname": "Mao", 
        "affiliations": [
          "Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, United States", 
          "Department of Physics, The Pennsylvania State University, University Park, Pennsylvania 16802, United States"
        ], 
        "givennames": "Zhiqiang"
      }, 
      {
        "familyname": "Abru\u00f1a", 
        "givennames": "H\u00e9ctor D.", 
        "affiliations": [
          "Department of Chemistry, Cornell University, Cornell, New York 14850, United States"
        ], 
        "email": "hda1@cornell.edu"
      }, 
      {
        "familyname": "Dabo", 
        "givennames": "Ismaila", 
        "affiliations": [
          "Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States", 
          "Department of Physics, The Pennsylvania State University, University Park, Pennsylvania 16802, United States", 
          "Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania 16802, United States"
        ], 
        "email": "dabo@psu.edu"
      }, 
      {
        "familyname": "Schaak", 
        "givennames": "Raymond E.", 
        "affiliations": [
          "Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, United States", 
          "Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania 16802, United States", 
          "Department of Chemical Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States"
        ], 
        "email": "res20@psu.edu"
      }
    ], 
    "edited_by": 576, 
    "title": "Data-intensive exploration of the photoelectrochemical responses of main-group metal sulfides", 
    "status": "published", 
    "license_addendum": null, 
    "keywords": [
      "Photocatalysts", 
      "Sulfides", 
      "Water Splitting"
    ], 
    "is_last": true, 
    "id": "2524", 
    "description": "Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free (\u201cgreen\u201d) hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction can be expedited using data-intensive materials exploration. The calculated band gaps and band alignments can serve as key indicators and metrics to computationally screen photoactive materials. Ternary main-group metal sulfides containing p- and s-block elements represent a promising, albeit underexplored, class of photocatalysts. Here, we computationally screen 86 candidate ternary main-group metal sulfides containing p- and s-block elements. By validating electronic structure predictions against experimental band gaps and band edges for synthetically accessible materials, we propose eight potential photocatalysts. Using computed Pourbaix diagrams, we further narrowed the candidate pool to four materials based on the predicted aqueous stability. We then synthesized and characterized these four materials and experimentally screened them for photoresponsiveness under photocatalytically relevant conditions. We also characterized their experimental band gaps and band edge positions and compared them with computational predictions. Based on the experimental screening protocols, we identify MgIn\u2082S\u2084 and BaSn\u2082S\u2085 as photoresponsive materials with sufficient aqueous stability to be considered in greater depth as potential photocatalysts for overall water-splitting. This record contains the computational predictions for the four candidates discussed in our manuscript.", 
    "mcid": "2025.7", 
    "doi": "10.24435/materialscloud:yd-cz", 
    "publication_date": "Jan 10, 2025, 14:51:50", 
    "license": "Creative Commons Attribution 4.0 International", 
    "_files": [
      {
        "checksum": "md5:8b8d0c611f2f277f65e26a8eee6c197f", 
        "size": 3177418, 
        "description": "This record contains the computational predictions for the four candidates discussed in our manuscript: DFT, DFT+U, DFT+U+SOC, and HSE06 calculations.", 
        "key": "archive.tar.gz"
      }
    ], 
    "references": [
      {
        "type": "Journal reference", 
        "citation": "Rowan R. Katzbaer, Simon Gelin, Monica J. Theibault, Mohammed M. Khan, Cierra Chandler, Nicola Colonna, Zhiqiang Mao, H\u00e9ctor D. Abru\u00f1a, Ismaila Dabo, Raymond E. Schaak, J. Phys. Chem. C 128/22, 8874\u20138882 (2024)", 
        "url": "https://doi.org/10.1021/acs.jpcc.4c00341", 
        "doi": "10.1021/acs.jpcc.4c00341", 
        "comment": "Paper where the data is discussed"
      }
    ]
  }, 
  "id": "2524", 
  "created": "2025-01-09T21:28:01.261725+00:00", 
  "revision": 4
}