Theoretical investigations of nitrogen doping on Co3O4for water dissociation catalytically activity

G. A. Kaptagay, Yuri A. Mastrikov, Eugene A. Kotomin, N.A. Sandibaeva, A. S. Kopenbayeva, G.U. Baitasheva, L S Baikadamova

2018

Full text Open access: Gold Metadata (CSL-JSON)

DOI 10.1088/1742-6596/1115/3/032032

Data confidence 70 medium

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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.