Synergy between TiO2 and CoxOy sites in electrocatalytic water decomposition

Abstract

A computational study of the cooperative effect of a small four-atom Co oxide cluster supported on the TiO₂ anatase (100) surface in the electrochemical water splitting reaction is presented. The results have been obtained including explicit solvent water molecules by means of Car–Parrinello MD simulations. Reaction steps in the catalytic cycle determined involve the formation of TiO₂ surface hydroxyl groups as well as elementary reaction steps on the Co oxide cluster. Essential is the observation of O–O bond formation at the inter-phase of Co oxide particles and the TiO₂ support.