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

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

“…A N-doped Co 0.5 -terminated (001) Co 3 O 4 surface was modelled by a 11-plane stoichiometric symmetric slab, as de- scribed in (Kaptagay et al, 2020), containing ten formula units. The structure of Co 3 O 4 comprised alternating Co tet and Co oct 2 O 4 planes.…”

“…Four concentrations of nitrogen in the terminating plane were tested -12.5, 25, 50, and 100%. For each concentration smaller that 100%, two distributions of the dopant were designed (Kaptagay et al, 2020). A schematic view of the Co 0.5 -terminated (001) Co 3 O 4 slab is given in Figure 1.…”

“…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.…”