Assil Bouzid^1*, Patrick Gono^1*, Alfredo Pasquarello^1*

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), https://doi.org/10.24435/materialscloud:2019.0031/v1

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.

Materials Cloud sections using this data

Files

File name	Size	Description
TRAJ.ConstantFermiEnergy_Run.tar.bz2 MD5md5:fb257f8ab3c7186dc8e31548ea2fff7f	53.4 MiB	XYZ trajectory of the Pt(111)/water interface during the constant Fermi energy molecular dynamics.
adsorbed_species_on_Pt111_xyzfiles.tar.bz2 MD5md5:6a4685beea0140f2038c3d9df8d4df2d	17.7 KiB	XYZ structures of the adsorbed species on the bare Pt(111) surface used in the free energy calculations.
movie.avi MD5md5:014366f027353a5e948e68196508c8f4	80.2 MiB	movie of the OER reaction occurring during the constant Fermi energy molecular dynamics
README MD5md5:5605420f02dfbe92d29400208248d3b2	432 Bytes	README file

License

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External references

Keywords

OER mechanism Molecular dynamics Constant Fermi level molecular dynamics