QUANTUM-CHEMICAL CONSIDERATION OF NITROGEN DOPING ON Co3O4 FOR WATER DISSOCIATION
Abstract
We report the results of theoretical investigations of nitrogen doping on Co3O4 (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 for n=12.5% and structure for (1) structure.
About the Authors
G. A. Kaptagay
Kazakh State Women’s Teacher Training University
Kazakhstan
Kazakhstan
PhD doctor, senior lecturer
Almaty
L. S. Baikadamova
Kazakh State Women’s Teacher Training University
Kazakhstan
Kazakhstan
Master of specialty 6M011000- Physics
Almaty
B. Kerimbek
Kazakh State Women’s Teacher Training University
Kazakhstan
Kazakhstan
Master of specialty 6M011000- Physics
Almaty
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Review
For citations:
Kaptagay G.A., Baikadamova L.S., Kerimbek B. QUANTUM-CHEMICAL CONSIDERATION OF NITROGEN DOPING ON Co3O4 FOR WATER DISSOCIATION. Bulletin of Kazakh National Women's Teacher Training University. 2018;(3):54-58.
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