Oxygen Evolution Reaction on a N-Doped Co 0.5 -Terminated Co 3 o 4 (001) Surface

G. A. Kaptagay, N.A. Sandibaeva, Талгат Муратович Инербаев, Yuri A. Mastrikov, Eugene A. Kotomin

2020

Full text Open access: Gold Metadata (CSL-JSON)

DOI 10.2478/prolas-2020-0058

Data confidence 70 medium

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Abstract

Abstract Recent experimental findings suggest that the catalytic activity of Co 3 O 4 for oxygen evolution reaction (OER) could be improved by nitrogen doping. We present preliminary OER modelling on a N-doped Co 3 O 4 surface, with varying concentration of the dopant and its spatial distribution around Co oct and Co tet adsorption sites. The overpotential was calculated for two adsorption sites on seven types of N-doped Co 3 O 4 surface. The largest calculated overpotential value for a N-doped surface was ~1V.