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First-Principles Modelling of N-Doped Co3O4

G.A. Kaptagay

G.A. Kaptagay

Kazakh State Women’s Teacher Training UniversityAlmaty, Kazakhstan
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Kaptagay, G.A.
, 
Yu.A. Mastrikov

Yu.A. Mastrikov

Institute of Solid State Physics, University of Latvia
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Mastrikov, Yu.A.
 et 
E.A. Kotomin

E.A. Kotomin

Institute of Solid State Physics, University of Latvia
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Kotomin, E.A.
  
30 nov. 2018
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Publié en ligne: 30 nov. 2018
Pages: 36 - 42
DOI: https://doi.org/10.2478/lpts-2018-0034
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© 2018 G.A. Kaptagay et al., published by Sciendo
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

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.

Langue:
Anglais
Périodicité:
6 fois par an
Sujets de la revue:
Physique, Physique technique et appliquée
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