Загрузка...
Theoretical investigations of nitrogen doping on Co3O4for water dissociation catalytically activity
Автор(ы)
Yuri A. Mastrikov
Eugene A. Kotomin
Дата публикации
1 ноября 2018 г.
Тип
conference paper
Издатель
IOP Publishing
Том
1115
Первая страница
032032
Последняя страница
032032
ISSN
1742-6588
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 forn = 12.5% and structure for (1) structure.
Области науки (FoS)