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Oxygen Evolution Reaction on a N-Doped Co 0.5 -Terminated Co 3 o 4 (001) Surface
(De Gruyter Open, 2020-12-01)
G. A. Kaptagay
;
N.A. Sandibaeva
;
Талгат Муратович Инербаев
;
Yuri A. Mastrikov
;
Eugene A. Kotomin
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.
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ЭНЕРГОЭФФЕКТИВНОСТЬ ФТОР ДОПИРОВАННОЙ (100) ПОВЕРХНОСТИ Co 3 O 4 ДЛЯ РАСЩЕПЛЕНИЯ ВОДЫ
(2021-03-22)
Г. A. Қаптағай
;
Yuri A. Mastrikov
;
Б. Керимбек
We report the results of theoretical investigations of water adsorption on undoped and fluorine-doped Co 3 O 4 (100) surface by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard-U approach and statistical thermodynamics. We discuss the effect of fluorine-doping of the Co 3 O 4 (100) surface and calculated oxygen evolution reaction overpotential based on the Gibbs free-energy diagram of undoped and F-doped surfaces.

Қазақ ұлттық қыздар педагогикалық университеті / Казахский национальный женский педагогический университет

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