First principles modelling of the N-doped Co0.5-terminated (0 0 1) Co3O4 surface

Abstract N-doped Co3O4 is a promising electrocatalyst. By means of first principles calculations, various concentrations and spatial arrangements of NO atoms on the surface of Co2O4 were modelled. Mutual interaction of the dopant atoms was analyzed with respect to single NO atom. Charge redistribution, caused by doping, was calculated.