First-Principles Modelling of N-Doped Co₃O₄

G.A. Kaptagay,Yu.A. Mastrikov, E.A. Kotomin

Latvian Journal of Physics and Technical Sciences（2018）

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摘要

Abstract 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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First-Principles Modelling of N-Doped Co3O4

First-Principles Modelling of N-Doped Co₃O₄