Open Access

First-Principles Modelling of N-Doped Co3O4

G.A. Kaptagay

G.A. Kaptagay

Kazakh State Women’s Teacher Training UniversityAlmaty, Kazakhstan
Search for this author on
Sciendo|Google Scholar
Kaptagay, G.A.
, 
Yu.A. Mastrikov

Yu.A. Mastrikov

Institute of Solid State Physics, University of Latvia
Search for this author on
Sciendo|Google Scholar
Mastrikov, Yu.A.
 and 
E.A. Kotomin

E.A. Kotomin

Institute of Solid State Physics, University of Latvia
Search for this author on
Sciendo|Google Scholar
Kotomin, E.A.
  
Nov 30, 2018
First-Principles Modelling of N-Doped Co3O4's Cover Image
About this article
Previous Article
Next Article
Cite
Download Cover
Published Online: Nov 30, 2018
Page range: 36 - 42
DOI: https://doi.org/10.2478/lpts-2018-0034
Keywords
© 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.

Language:
English
Publication timeframe:
6 times per year
Journal Subjects:
Physics, Technical and Applied Physics
Journal RSS Feed