Publication date: Jun 18, 2019
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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TRAJ.ConstantFermiEnergy_Run.tar.bz2
MD5md5:fb257f8ab3c7186dc8e31548ea2fff7f
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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
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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. |
movie.avi
MD5md5:014366f027353a5e948e68196508c8f4
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80.2 MiB | movie of the OER reaction occurring during the constant Fermi energy molecular dynamics |
README
MD5md5:5605420f02dfbe92d29400208248d3b2
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432 Bytes | README file |
2019.0031/v1 (version v1) [This version] | Jun 18, 2019 | DOI10.24435/materialscloud:2019.0031/v1 |