Electron and Hole Polarons at the BiVO4–Water Interface

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{
  "revision": 1, 
  "id": "167", 
  "created": "2020-05-12T13:52:59.944983+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:2019.0035/v1", 
    "status": "published", 
    "title": "Electron and Hole Polarons at the BiVO4\u2013Water Interface", 
    "mcid": "2019.0035/v1", 
    "license_addendum": "", 
    "_files": [
      {
        "description": "The MD trajectory for the hole polaron at the BiVO4\u2013water interface", 
        "key": "holeinter.xyz.gz", 
        "size": 62910055, 
        "checksum": "md5:d135c36d34b756098e371ee5efbe1155"
      }, 
      {
        "description": "The MD trajectory for the electron polaron at the BiVO4\u2013water interface", 
        "key": "electroninter.xyz.gz", 
        "size": 65502822, 
        "checksum": "md5:ef36d87b333b3b957ad6e355cad9733f"
      }
    ], 
    "owner": 55, 
    "_oai": {
      "id": "oai:materialscloud.org:167"
    }, 
    "keywords": [
      "MARVEL", 
      "molecular dynamics", 
      "polarons", 
      "BiVO4", 
      "water splitting"
    ], 
    "conceptrecid": "166", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1021/acsami.9b03566", 
        "url": "https://doi.org/10.1021/acsami.9b03566", 
        "comment": "", 
        "citation": "J. Wiktor, A. Pasquarello, ACS Appl. Mater. Interfaces 11, 18423-18426 (2019)"
      }
    ], 
    "publication_date": "Jul 01, 2019, 00:00:00", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "167", 
    "description": "We determine the transition levels of electron and hole polarons at the BiVO4\u2013water interface through thermodynamic integration within a hybrid functional scheme, thereby accounting for the liquid nature of the water component. The electron polaron is found to be less stable at the interface than in the bulk by 0.18 eV, while for the hole polaron the binding energy increases by 0.20 eV when the charge localizes in the surface layer of BiVO4. These results indicate that interfacial effects on the polaron binding energy and charge distribution are sizeable and cannot trivially be inferred from bulk calculations.", 
    "version": 1, 
    "contributors": [
      {
        "email": "julia.wiktor@chalmers.se", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Wiktor", 
        "givennames": "Julia"
      }, 
      {
        "email": "alfredo.pasquarello@epfl.ch", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Pasquarello", 
        "givennames": "Alfredo"
      }
    ], 
    "edited_by": 98
  }, 
  "updated": "2019-07-01T00:00:00+00:00"
}