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

Authors: Assil Bouzid1*, Patrick Gono1*, Alfredo Pasquarello1*

  1. Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
  • Corresponding authors emails:,,

DOI10.24435/materialscloud:2019.0031/v1 (version v1, submitted on 18 June 2019)

How to cite this entry

Assil Bouzid, Patrick Gono, Alfredo Pasquarello, Reaction pathway of oxygen evolution on Pt(1 1 1) revealed through constant Fermi level molecular dynamics, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0031/v1.


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.

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File name Size Description
MD5MD5: fb257f8ab3c7186dc8e31548ea2fff7f
53.4 MiB XYZ trajectory of the Pt(111)/water interface during the constant Fermi energy molecular dynamics.
MD5MD5: 6a4685beea0140f2038c3d9df8d4df2d
17.7 KiB XYZ structures of the adsorbed species on the bare Pt(111) surface used in the free energy calculations.
MD5MD5: 014366f027353a5e948e68196508c8f4
80.2 MiB movie of the OER reaction occurring during the constant Fermi energy molecular dynamics
MD5MD5: 5605420f02dfbe92d29400208248d3b2
432 Bytes README file


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.


OER mechanism Molecular dynamics Constant Fermi level molecular dynamics

Version history

18 June 2019 [This version]