On the Mechanism of Heterogeneous Water Oxidation Catalysis: A Theoretical Perspective

Earth abundant transition metal oxides are low-cost promising catalysts for the oxygen evolution reaction (OER). Many have shown higher OER activity than noble (RuO2 and IrO2). experimental theoretical studies been performed to understand mechanism of OER. In this review article we considered four earth oxides, namely, titanium oxide (TiO2), manganese oxide/hydroxide (MnOx/MnOOH), cobalt (CoOx/CoOOH), nickel (NiOx/NiOOH). The on three polymorphs TiO2: TiO2 rutile (110), anatase (101), brookite (210) summarized. It is discussed that surface peroxo O* intermediates formation required a smaller activation barrier compared dangling intermediates. Manganese-based material CaMn4O5 active site photosystem II where takes place in nature. commonly known MnO2; α-(tetragonal), β-(tetragonal), δ-(triclinic) their activity. electrochemical electrochemically synthesized induced layer δ-MnO2 (EI-δ-MnO2) materials comparison precious (Ir/RuOx). Hydrothermally α-MnO2 shows δ-MnO2. different bulk phases: (a) Mn3O4(001), (b) Mn2O3(110), (c) MnO2(110) comparatively discussed. Different crystalline phases CoOOH NiOOH considering surfaces catalytic some cases, effects doping with other metals (e.g., Fe NiOOH)