First-Principles Modelling of N-Doped Co3O4

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

doi:10.2478/lpts-2018-0034

First-Principles Modelling of N-Doped Co₃O₄

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

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

Kazakh National Women's Teacher Training University

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

N-doped Co₃O₄ is a promising electrocatalyst. By means of first-principles calculations, various concentrations and spatial arrangements of N_O atoms were modelled. Mutual interaction of the dopant atoms was analysed with respect to single N_O atom. Charge redistribution, caused by doping, was calculated.

Original language	English
Pages (from-to)	36-42
Number of pages	7
Journal	Latvian Journal of Physics and Technical Sciences
Volume	55
Issue number	5
DOIs	https://doi.org/10.2478/lpts-2018-0034
Publication status	Published - 1 Oct 2018

Keywords

CoO
OER
electrocatalyst

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10.2478/lpts-2018-0034

Cite this

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title = "First-Principles Modelling of N-Doped Co3O4 ",

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.",

keywords = "CoO, OER, electrocatalyst",

author = "Kaptagay, \{G. A.\} and Mastrikov, \{Yu A.\} and Kotomin, \{E. A.\}",

note = "Publisher Copyright: {\textcopyright} 2018 G.A. Kaptagay et al., published by Sciendo.",

year = "2018",

month = oct,

day = "1",

doi = "10.2478/lpts-2018-0034",

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T1 - First-Principles Modelling of N-Doped Co3O4

AU - Kaptagay, G. A.

AU - Mastrikov, Yu A.

AU - Kotomin, E. A.

PY - 2018/10/1

Y1 - 2018/10/1

N2 - 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.

AB - 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.

KW - CoO

KW - OER

KW - electrocatalyst

UR - https://www.scopus.com/pages/publications/85058672630

U2 - 10.2478/lpts-2018-0034

DO - 10.2478/lpts-2018-0034

M3 - Article

AN - SCOPUS:85058672630

SN - 0868-8257

VL - 55

SP - 36

EP - 42

JO - Latvian Journal of Physics and Technical Sciences

JF - Latvian Journal of Physics and Technical Sciences

IS - 5

ER -

First-Principles Modelling of N-Doped Co₃O₄

Abstract

Keywords

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