First-Principles Modelling of N-Doped Co₃O₄

Abstract

N-doped Co3O4 is a promising electrocatalyst. By means of first-principles calculations, various concentrations and spatial arrangements of NO atoms were modelled. Mutual interaction of the dopant atoms was analysed with respect to single NO atom. Charge redistribution, caused by doping, was calculated.

Oxygen Evolution Reaction on a N-Doped Co0.5-Terminated Co3o4 (001) Surface

“…Core electrons were substituted with Ultra Soft (US) potentials with the Projector Augmented Wave (PAW) method (Kresse and Joubert, 1999). Computational parameters were carefully tested in previous computational studies on the N-doped Co 3 O 4 bulk (Kaptagay et al, 2018) and surface (Kaptagay et al, 2020). Exchange-correlation was described by the PBE functional (Perdew et al, 1996).…”

“…Earlier computational studies revealed that N o is stable in the Co 3 O 4 bulk (Kaptagay et al, 2018) as well as on a Co 0.5 -terminated (001) surface (Kaptagay et al, 2020). Exploiting the models developed in these studies, we simulated OER on a N-doped Co 3 O 4 surface.…”