QUANTUM CHEMICAL STUDY OF THE OXYGEN EVOLUTION ON THE PLATINUM AND RHODIUM OXIDIZED SURFACES

The nonempirical discrete-variational method of local-density approximation was used to study the peculiarities of the oxygen evolution reaction on the polycrystalline platinum and rhodium oxidized surfaces. The correlations of the electronic properties and electrocatalytic activity of purely oxidized and N-substituted in part of surfaces were noted. A comparison of the behavior of the platinum and rhodium electrode surface layers in oxygen evolution reaction was carried out. It was found that under the substitution of one oxygen atom in first coordination sphere of metal on the nitrogen atom, the surface electrocatalytic activity of both platinum and rhodium electrodes became identical.