Theoretical investigations of nitrogen doping on Co 3 O 4 for water dissociation catalytically activity
Author
Kaptagay, G. A.
Mastrikov, Yuri A.
Kotomin, Eugene A.
Sandibaeva, S. A.
Kopenbaeva, A. S.
Baitasheva, G. O.
Baikadamova, L. S.
Date
2018Metadata
Show full item recordAbstract
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.