Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: the case of TiO₂ polymorphs

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{
  "revision": 7, 
  "id": "2505", 
  "created": "2024-12-20T14:04:05.487732+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:kc-0t", 
    "status": "published", 
    "title": "Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: the case of TiO\u2082 polymorphs", 
    "mcid": "2024.209", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Description of the contents of the record", 
        "key": "README.md", 
        "size": 2789, 
        "checksum": "md5:234397635e9ddd738adc3a38f1700230"
      }, 
      {
        "description": "Record contents", 
        "key": "stojkovic_tio2_archive.tar.gz", 
        "size": 4721936517, 
        "checksum": "md5:4f331bb4f87a89d5a8143c505a0b582b"
      }
    ], 
    "owner": 1604, 
    "_oai": {
      "id": "oai:materialscloud.org:2505"
    }, 
    "keywords": [
      "photocatalysis", 
      "water splitting", 
      "Koopmans spectral  functionals", 
      "orbital density dependent functionals", 
      "electronic structure", 
      "MARVEL/P4"
    ], 
    "conceptrecid": "2504", 
    "is_last": true, 
    "references": [
      {
        "type": "Preprint", 
        "url": "https://doi.org/10.48550/arXiv.2412.17488", 
        "comment": "Preprint where data is discussed", 
        "citation": "M.Stojkovic, E Linscott and N. Marzari \"Predicting the suitability for water splitting using Koopmans spectral functionals: The case of  TiO2 polymorphs\" , arXiv preprint:  https://arxiv.org/abs/2412.17488 (2024)"
      }
    ], 
    "publication_date": "Dec 23, 2024, 18:25:24", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2505", 
    "description": "Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium dioxide, this material remains one of the most promising photocatalysts, due to its suitable band gap and band-edge positions. However, predicting both of these properties is a challenging task for existing computational methods. Here we show how Koopmans spectral functionals can accurately predict the band structure and level alignment of rutile, anatase, and brookite TiO\u2082 using a computationally efficient workflow that only requires (a) a DFT calculation of the photocatalyst/vacuum interface and (b) a Koopmans spectral functional calculation of the bulk photocatalyst. The success of this approach for TiO\u2082 suggests that this strategy could be deployed for assessing the suitability of novel photocatalyst candidates. \nThis record contains for each polymorph: (a) a calculation of a slab; (b) KI and pKIPZ band structure calculation of the bulk system.", 
    "version": 1, 
    "contributors": [
      {
        "email": "marija.stojkovic@epfl.ch", 
        "affiliations": [
          "Theory and Simulations of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL) CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Stojkovic", 
        "givennames": "Marija"
      }, 
      {
        "email": "edward.linscott@psi.ch", 
        "affiliations": [
          "Center for Scientific Computing, Theory and Data, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute, 5232 Villigen PSI, Switzerland"
        ], 
        "familyname": "Linscott", 
        "givennames": "Edward"
      }, 
      {
        "email": "nicola.marzari@epfl.ch", 
        "affiliations": [
          "Theory and Simulations of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL) CH-1015 Lausanne, Switzerland", 
          "Center for Scientific Computing, Theory and Data, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute, 5232 Villigen PSI, Switzerland"
        ], 
        "familyname": "Marzari", 
        "givennames": "Nicola"
      }
    ], 
    "edited_by": 1604
  }, 
  "updated": "2025-01-14T12:37:16.397872+00:00"
}