Origin of enhanced catalytic activity of oxygen reduction reaction on zirconium oxynitrides: A first-principle study

To clarify the origin of the enhanced catalytic activity of zirconium oxynitrides, the first-principle calculation method is carried out to study the oxygen reduction reaction (ORR) on monoclinic ZrO2 and cubic Zr2ON2 (011) surfaces. The relation of the d-orbital occupation of nonequivalence Zr atoms and the electron transfer between ORR intermediates and nonequivalence Zr atoms and the mechanism of ORR on the both (011) surfaces are...