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.
Materials Cloud sections using this data
No Explore or Discover sections associated with this archive entry.
|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.|
|432 Bytes||README file|
|80.2 MiB||movie of the OER reaction occurring during the constant Fermi energy molecular dynamics|
18 June 2019 [This version]