Abstract
Density functional theory is employed to investigate the electronic origin and feasibility of surface lattice oxygen (Osurf) participation during the oxygen evolution reaction (OER) on perovskites. Osurf participation occurs via the nonelectrochemical pathway in which adsorbed atomic oxygen (O*) diffuses from the transition-metal site to the oxygen site, and then Osurf shifts out of the surface plane to react with O* to form Osurf-O* and a surface oxygen vacancy. The different thermodynamic driving forces of Osurf participation on LaMO3-δ (M = Ni, Co, and Cu) are explained by the changes in the oxidation state of the transition-metal site throughout the reaction. We show that Osurf participation on LaNiO3 cannot be hindered by Osurf protonation in the OER potential range. By including the coverage effect and utilizing the implicit solvent model, we finally show that lattice oxygen mechanism is more feasible than the conventional mechanism for OER on LaNiO3.
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