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First-Principles Modelling of N-Doped Co 3 O 4
Автор(ы)
Дата публикации
1 октября 2018 г.
Тип
journal article
Издатель
De Gruyter Open
Том
55
Выпуск
5
Первая страница
36
Последняя страница
42
ISSN
0868-8257
Аннотация
Abstract 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.
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