Quantum-Chemical Modeling of the Catalytic Activity of Graphene Doped with Metal Phthalocyanines in ORR

Abstract

The active centers of carbon catalysts doped with cobalt, nickel, copper, manganese, zinc, and chromium were modeled by density functional theory methods. Likewise, the thermodynamics of the oxygen reduction reaction (ORR) on model catalysts were determined. The features of the chemical properties of chromium-containing material, namely its spontaneous oxidation into the hydroxo form, were revealed. In addition, it was established that among the studied catalysts, graphene doped with cobalt showed the best properties.