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

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: assil.bouzid@epfl.ch, patrick.gono@epfl.ch, alfredo.pasquarello@epfl.ch
DOI10.24435/materialscloud:2019.0031/v1 [version v1]

Publication date: Jun 18, 2019

How to cite this record

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 2019.0031/v1 (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
53.4 MiB XYZ trajectory of the Pt(111)/water interface during the constant Fermi energy molecular dynamics.
17.7 KiB XYZ structures of the adsorbed species on the bare Pt(111) surface used in the free energy calculations.
80.2 MiB movie of the OER reaction occurring during the constant Fermi energy molecular dynamics
432 Bytes README file


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OER mechanism Molecular dynamics Constant Fermi level molecular dynamics

Version history:

2019.0031/v1 (version v1) [This version] Jun 18, 2019 DOI10.24435/materialscloud:2019.0031/v1