The quantum-chemical calculations of the catalytic properties of water dissociation on cesium-doped Co3O4 (100) surface

Abstract

Research on renewable energy, partially hydrogen energy includes research on the electrochemical splitting of water, in order to increase the efficiency of the oxygen evolution reaction (OER) by means of reducing overpotential. One of promising materials for water splitting is spinel-type tricobalt tetra oxide, Co₃O₄. We report the results of theoretical investigations of water adsorption on undoped and cesium-doped Co₃O₄ (100) surface by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard-U approach and statistical thermodynamics. We discuss the effect of cesium-doping of the Co₃O₄ (100) surface and calculated oxygen evolution reaction overpotential based on the Gibbs free-energy diagram of undoped and Cs-doped surfaces. We found that at the site on cesium-doped surface theoretical overpotential on the Co₃O₄ (100)-A surface is considerably reduced approximately two time.