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The pathway of the oxygen evolution reaction at the Pt(111)/water interfaceis disclosed through constant Fermi level molecular dynamics. Upon theapplication of a positive bias potential H 2 O ads and OH ads adsorbates arefound to arrange in a hexagonal lattice with an irregular alternation.Increasing further the electrode potential then induces the oxygen evolutionreaction, which is found to proceed through a hydrogen peroxide intermediate.Calculation of the associated overpotential shows a reduction of 0.2 eVcompared to the associative mechanism. This result highlights the forcefullnessof the applied scheme in exploring catalytic reactions in an unbiased way.

Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics