Understanding activity trends in electrochemical water oxidation to form hydrogen peroxide

Abstract Electrochemical production of hydrogen peroxide (H 2 O 2 ) 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 H 2 O 2 evolution on four different metal oxides, i.e., WO 3 , SnO 2 , TiO 2 and BiVO 4 . The density functional theory predicted trend for H 2 O 2 evolution is further confirmed by our experimental measurements. Moreover, we identify that BiVO 4 has the best H 2 O 2 generation amount of those oxides and can achieve a Faraday efficiency of about 98% for H 2 O 2 production.