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Theoretical investigations of nitrogen doping on Co3O4for water dissociation catalytically activity
(IOP Publishing, 2018-11-01)
G. A. Kaptagay
;
Yuri A. Mastrikov
;
Eugene A. Kotomin
;
N.A. Sandibaeva
;
A. S. Kopenbayeva
We report the results of theoretical investigations of nitrogen doping on Co 3 O 4 (100) bulk by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard- U approach and statistical thermodynamics.Using accurate DFT+ U calculations, we have shown that bulk Co ions denote charges in value 0.017 – 0.57e. For further water adsorption process studies was selected structures with most changes in charges in Co ions: (3) structure for n = 25%, (2) structure forn = 12.5% and structure for (1) structure.
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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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