Understanding activity trends in electrochemical water oxidation to form hydrogen peroxide

Electrochemical production of hydrogen peroxide (H₂O₂) from water oxidation could provide a very attractive route to locally produce a chemically valuable product from an abundant resource. Herein using density functional theory calculations, we predict trends in activity for water oxidation towards H₂O₂ evolution on four different metal oxides, i.e., WO₃, SnO₂, TiO₂ and BiVO₄. The density functional theory predicted trend for H₂O₂ evolution is further confirmed by our experimental measurements. Moreover, we identify that BiVO₄ has the best H₂O₂ generation amount of those oxides and can achieve a Faraday efficiency of about 98% for H₂O₂ production.