Reaction pathway of oxygen evolution on Pt(1 1 1) revealed through constant Fermi level molecular dynamics
- Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
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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|17.7 KiB||XYZ structures of the adsorbed species on the bare Pt(111) surface used in the free energy calculations.|
|53.4 MiB||XYZ trajectory of the Pt(111)/water interface during the constant Fermi energy molecular dynamics.|
|80.2 MiB||movie of the OER reaction occurring during the constant Fermi energy molecular dynamics|
|432 Bytes||README file|
18 June 2019 [This version]