Demystifying the Atomistic Origin of the Electric Field Effect on Methane Oxidation

Understanding
the role of an electric field on the surface of a
catalyst is crucial in tuning and promoting the catalytic activity
of metals. Herein, we evaluate the oxidation of methane over a Pt
surface with varying oxygen coverage using density functional theory.
The latter is controlled by the electrode polarization, giving rise
to the non-Faradaic modification of catalytic activity phenomenon.
At −1 V, the Pt(111) surface is present, while at 1 V, α-PtO2 on Pt(111) takes over. Our results demonstrate that the alteration
of the platinum oxide surface under the influence of an electrochemical
potential promotes the catalytic activity of the metal oxides by lowering
the activation energy barrier of the reaction.