Қазақ ұлттық қыздар педагогикалық университеті / Казахский национальный женский педагогический университет
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- Некоторые метрики заблокированы вашиминастройками согласия
Тип записи:Публикация, Theoretical investigations of nitrogen doping on Co3O4for water dissociation catalytically activity(IOP Publishing, 2018-11-01); ; 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.Цитирования (OpenAlex) 1 - Некоторые метрики заблокированы вашиминастройками согласия
Тип записи:Публикация, First-Principles Modelling of N-Doped Co 3 O 4Abstract N-doped Co 3 O 4 is a promising electrocatalyst. By means of first-principles calculations, various concentrations and spatial arrangements of N O atoms were modelled. Mutual interaction of the dopant atoms was analysed with respect to single N O atom. Charge redistribution, caused by doping, was calculated.Цитирования (OpenAlex) 1Цитирования (OpenCitations) 1 - Некоторые метрики заблокированы вашиминастройками согласия
Тип записи:Публикация, First principles modelling of the N-doped Co0.5-terminated (0 0 1) Co3O4 surface(Elsevier BV, 2020-01-01); ; Aisulu U. AbuovaЦитирования (OpenAlex) 1Цитирования (OpenCitations) 1 - Некоторые метрики заблокированы вашиминастройками согласия
Тип записи:Публикация, Oxygen Evolution Reaction on a N-Doped Co 0.5 -Terminated Co 3 o 4 (001) Surface(De Gruyter Open, 2020-12-01); ; Цитирования (OpenAlex) 1 - Некоторые метрики заблокированы вашиминастройками согласия
Тип записи:Публикация, КВАНТОВО-ХИМИЧЕСКОЕ ИССЛЕДОВАНИЕ ДОПИРОВАНИЕ АЗОТОМ ОКСИДА КОБАЛЬТА Co 3 O 4(2021-03-22); 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 for n=12.5% and structure for (1) structure.