Designing efficient doped NiOOH catalysts for water splitting with first principles calculations

Abstract Photoelectrochemical cells aim at producing clean fuels with solar energy. However, the major limitation of this technology is the efficiency of the oxygen evolution reaction (OER) occurring at the anode electrode. One of the best catalysts for this reaction is nickel oxyhydroxide (NiOOH) when doped with iron. In this work, we use Density Functional Theory (DFT)+U calculations to systematically scan various metallic dopants for NiOOH. We predict that doping with middle and late transition metals significantly lowers the overpotential. Furthermore, we demonstrate that overpotential value is correlated to the adsorption energies of some specific reaction intermediates and to the chemical nature of the active center. Among the metallic dopants that we considered, late transition metal oxides exhibit great promise for improving reaction efficiency. Our results agree with trends observed in available experiments.