(Institute of Physics Publishing, 2018) Kaptagay, G. A.; Mastrikov, Yuri A.; Kotomin, Eugene A.; Sandibaeva, S. A.; Kopenbaeva, A. S.; Baitasheva, G. O.; Baikadamova, L. S.
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.