Theoretical investigations of nitrogen doping on Co 3 O 4 for water dissociation catalytically activity
Date
2018
Authors
Kaptagay, G. A.
Mastrikov, Yuri A.
Kotomin, Eugene A.
Sandibaeva, S. A.
Kopenbaeva, A. S.
Baitasheva, G. O.
Baikadamova, L. S.
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Journal ISSN
Volume Title
Publisher
Institute of Physics Publishing
Abstract
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.
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Research Subject Categories::NATURAL SCIENCES:Physics