<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Bouzid, Assil</dc:creator> <dc:creator>Gono, Patrick</dc:creator> <dc:creator>Pasquarello, Alfredo</dc:creator> <dc:date>2019-06-18</dc:date> <dc:description>The pathway of the oxygen evolution reaction at the Pt(1 1 1)/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 eV compared to the associative mechanism. This result highlights the forcefullness of the applied scheme in exploring catalytic reactions in an unbiased way.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2019.0031/v1</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:2019.0031/v1</dc:identifier> <dc:identifier>mcid:2019.0031/v1</dc:identifier> <dc:identifier>oai:materialscloud.org:156</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>OER mechanism </dc:subject> <dc:subject>Molecular dynamics </dc:subject> <dc:subject>Constant Fermi level molecular dynamics</dc:subject> <dc:title>Reaction pathway of oxygen evolution on Pt(1 1 1) revealed through constant Fermi level molecular dynamics</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>