High-throughput screening of nano-hybrid metal–organic-frameworks for photocatalytic CO₂ reduction

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{
  "updated": "2024-09-19T10:02:52.147950+00:00", 
  "metadata": {
    "_oai": {
      "id": "oai:materialscloud.org:2336"
    }, 
    "version": 1, 
    "is_last": true, 
    "_files": [
      {
        "size": 10145454, 
        "checksum": "md5:f220d367db7d148e4be8dc3c7f252a87", 
        "key": "Heterojunction-Metal-Organic-Framework-Photocataysts-main.zip", 
        "description": "Code for the high-throughput screening"
      }
    ], 
    "keywords": [
      "core@shell", 
      "metal-organic frameworks", 
      "photocatalyst"
    ], 
    "description": "Photocatalytic conversion of CO\u2082 into fuel feed stocks is a promising method for sustainable fuel production. A highly attractive class of materials, inorganic-core@metal\u2013organic-framework heterogeneous catalysts, boasts a significant increase in catalytic performance when compared to the individual materials. However, due to the ever-expanding chemical space of inorganic-core catalysts and metal\u2013organic frameworks (MOFs), identification of these optimal heterojunctions is difficult without appropriate computational screening. In this work, a novel high-throughput screening method of nano-hybrid photocatalysts is presented by screening 65'784 inorganic-core materials and 20'375 MOF-shells for their ability to reduce CO\u2082 based on their synthesizability, aqueous stability, visible light absorption, and electronic structure; the passing materials were then paired based on their electronic structure to create novel heterojunctions. The results showed 58 suitable inorganic-core materials and 204 suitable MOFs ranging from never-beforesynthesized catalysts to catalysts that have been overlooked for their photocatalytic ability. These materials lay a new foundation of photocatalysts that have passed theoretical requirements and can significantly increase the rate of catalyst discovery.", 
    "contributors": [
      {
        "affiliations": [
          "School of Chemical Science and Engineering, Tokyo Institute of Technology, Meguro-ku, Tokyo, Japan"
        ], 
        "givennames": "Moin", 
        "email": "moinkhwaja1997@gmail.com", 
        "familyname": "Khwaja"
      }, 
      {
        "affiliations": [
          "School of Chemical Science and Engineering, Tokyo Institute of Technology, Meguro-ku, Tokyo, Japan"
        ], 
        "givennames": "Takuya", 
        "familyname": "Harada"
      }
    ], 
    "edited_by": 576, 
    "owner": 1455, 
    "doi": "10.24435/materialscloud:46-31", 
    "title": "High-throughput screening of nano-hybrid metal\u2013organic-frameworks for photocatalytic CO\u2082 reduction", 
    "license": "Creative Commons Attribution 4.0 International", 
    "mcid": "2024.139", 
    "id": "2336", 
    "conceptrecid": "2335", 
    "status": "published", 
    "publication_date": "Sep 19, 2024, 12:02:52", 
    "license_addendum": null, 
    "references": [
      {
        "comment": "Paper in which the method is described", 
        "type": "Journal reference", 
        "url": "https://pubs.rsc.org/en/content/articlelanding/2024/mh/d4mh00702f", 
        "doi": "10.1039/d4mh00702f", 
        "citation": "M. Khwaja, T. Harada, Materials Horizons, 11, 4311-4320 (2024)"
      }
    ]
  }, 
  "id": "2336", 
  "revision": 4, 
  "created": "2024-09-19T08:46:11.523377+00:00"
}