First-Principles Modelling of N-Doped Co3O4

G.A. Kaptagay 1 , Yu.A. Mastrikov 2 , and E.A. Kotomin 2
  • 1 Kazakh State Women’s Teacher Training University, , Almaty, Kazakhstan
  • 2 Institute of Solid State Physics, University of Latvia


N-doped Co3O4 is a promising electrocatalyst. By means of first-principles calculations, various concentrations and spatial arrangements of NO atoms were modelled. Mutual interaction of the dopant atoms was analysed with respect to single NO atom. Charge redistribution, caused by doping, was calculated.

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