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Journal of Physics Conference Series

ISSN
1742-6588
1742-6596
Издатель
IOP Publishing
Ключевые слова

Particle physics theo...

Particle Detector Dev...

Educational Methods a...

Quantum Chromodynamic...

Nuclear physics resea...

Фильтры

20181

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    Тип записи:Публикация,
    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.
    Цитирования (OpenAlex) 1