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

Abstract

The pathway of the oxygen evolution reaction at the Pt(111)/water interface is disclosed through constant Fermi level molecular dynamics. Upon the application of a positive bias potential H 2 O ads and OH 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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• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
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• Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

Cited by in corpus (1)

• Revisiting the Electrified Pt(111)/Water Interfaces through an Affordable Double-Reference ab-initio Approach