Reaction pathway of oxygen evolution on Pt(1 1 1) revealed through constant Fermi level molecular dynamics


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{
  "id": "156", 
  "updated": "2019-06-18T00:00:00+00:00", 
  "metadata": {
    "description": "The pathway of the oxygen evolution reaction at the Pt(1\u202f1\u202f1)/water interface is disclosed through constant Fermi level molecular dynamics. Upon the application of a positive bias potential H2O_ads and O_ads adsorbates are found to arrange in a hexagonal lattice with an irregular alternation. Increasing further the electrode potential then induces the oxygen evolution reaction, which is found to proceed through a hydrogen peroxide intermediate. Calculation of the associated overpotential shows a reduction of 0.2\u202feV compared to the associative mechanism. This result highlights the forcefullness of the applied scheme in exploring catalytic reactions in an unbiased way.", 
    "contributors": [
      {
        "email": "assil.bouzid@epfl.ch", 
        "givennames": "Assil", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Bouzid"
      }, 
      {
        "email": "patrick.gono@epfl.ch", 
        "givennames": "Patrick", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Gono"
      }, 
      {
        "email": "alfredo.pasquarello@epfl.ch", 
        "givennames": "Alfredo", 
        "affiliations": [
          "Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Pasquarello"
      }
    ], 
    "title": "Reaction pathway of oxygen evolution on Pt(1\u202f1\u202f1) revealed through constant Fermi level molecular dynamics", 
    "license_addendum": "", 
    "mcid": "2019.0031/v1", 
    "id": "156", 
    "is_last": true, 
    "_oai": {
      "id": "oai:materialscloud.org:156"
    }, 
    "publication_date": "Jun 18, 2019, 00:00:00", 
    "edited_by": 98, 
    "status": "published", 
    "version": 1, 
    "license": "Creative Commons Attribution 4.0 International", 
    "_files": [
      {
        "key": "TRAJ.ConstantFermiEnergy_Run.tar.bz2", 
        "size": 55953483, 
        "description": "XYZ trajectory of the Pt(111)/water interface during the constant Fermi energy molecular dynamics.", 
        "checksum": "md5:fb257f8ab3c7186dc8e31548ea2fff7f"
      }, 
      {
        "key": "adsorbed_species_on_Pt111_xyzfiles.tar.bz2", 
        "size": 18160, 
        "description": "XYZ structures of the adsorbed species on the bare Pt(111) surface used in the free energy calculations.", 
        "checksum": "md5:6a4685beea0140f2038c3d9df8d4df2d"
      }, 
      {
        "key": "movie.avi", 
        "size": 84109554, 
        "description": "movie of the OER reaction occurring during the  constant Fermi energy molecular dynamics", 
        "checksum": "md5:014366f027353a5e948e68196508c8f4"
      }, 
      {
        "key": "README", 
        "size": 432, 
        "description": "README file", 
        "checksum": "md5:5605420f02dfbe92d29400208248d3b2"
      }
    ], 
    "owner": 84, 
    "keywords": [
      "OER mechanism ", 
      "Molecular dynamics ", 
      "Constant Fermi level molecular dynamics"
    ], 
    "references": [
      {
        "type": "Journal reference", 
        "url": "10.1016/j.jcat.2019.05.025", 
        "doi": "10.1016/j.jcat.2019.05.025", 
        "citation": "A. Bouzid, P. Gono, A. Pasquarello, J. Catalysis  375, 135-139 (2019).", 
        "comment": ""
      }
    ], 
    "conceptrecid": "155", 
    "doi": "10.24435/materialscloud:2019.0031/v1"
  }, 
  "revision": 1, 
  "created": "2020-05-12T13:52:56.872329+00:00"
}