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

Gulbanu A. Kaptagay; Nazira A. Sandibaeva; Talgat M. Inerbaev; Yuri A. Mastrikov; Eugene A. Kotomin

doi:10.2478/prolas-2020-0058

Abstract

Recent experimental findings suggest that the catalytic activity of Co₃O₄ for oxygen evolution reaction (OER) could be improved by nitrogen doping. We present preliminary OER modelling on a N-doped Co₃O₄ 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 Co₃O₄ surface. The largest calculated overpotential value for a N-doped surface was ~1V.

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

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