Reaction pathway of oxygen evolution on Pt(1 1 1) revealed through constant Fermi level molecular dynamics
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{
"revision": 1,
"id": "156",
"created": "2020-05-12T13:52:56.872329+00:00",
"metadata": {
"doi": "10.24435/materialscloud:2019.0031/v1",
"status": "published",
"title": "Reaction pathway of oxygen evolution on Pt(1\u202f1\u202f1) revealed through constant Fermi level molecular dynamics",
"mcid": "2019.0031/v1",
"license_addendum": "",
"_files": [
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"description": "XYZ trajectory of the Pt(111)/water interface during the constant Fermi energy molecular dynamics.",
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"_oai": {
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"keywords": [
"OER mechanism ",
"Molecular dynamics ",
"Constant Fermi level molecular dynamics"
],
"conceptrecid": "155",
"is_last": true,
"references": [
{
"type": "Journal reference",
"doi": "10.1016/j.jcat.2019.05.025",
"url": "10.1016/j.jcat.2019.05.025",
"comment": "",
"citation": "A. Bouzid, P. Gono, A. Pasquarello, J. Catalysis 375, 135-139 (2019)."
}
],
"publication_date": "Jun 18, 2019, 00:00:00",
"license": "Creative Commons Attribution 4.0 International",
"id": "156",
"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.",
"version": 1,
"contributors": [
{
"email": "assil.bouzid@epfl.ch",
"affiliations": [
"Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"familyname": "Bouzid",
"givennames": "Assil"
},
{
"email": "patrick.gono@epfl.ch",
"affiliations": [
"Chaire de Simulation \u00e0 l'Echelle Atomique (CSEA), Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
],
"familyname": "Gono",
"givennames": "Patrick"
},
{
"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": "2019-06-18T00:00:00+00:00"
}