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КВАНТОВО-ХИМИЧЕСКОЕ ИССЛЕДОВАНИЕ ДОПИРОВАНИЕ АЗОТОМ ОКСИДА КОБАЛЬТА Co 3 O 4
Автор(ы)
Дата публикации
22 марта 2021 г.
Тип
journal article
Выпуск
3
Первая страница
54
Последняя страница
58
Аннотация
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.
Области науки (FoS)