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

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

Kazakh National Women's Teacher Training University

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

1 Atsauce (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	36-42
Lapu skaits	7
Žurnāls	Latvian Journal of Physics and Technical Sciences
Sējums	55
Izdevuma numurs	5
DOIs	https://doi.org/10.2478/lpts-2018-0034
Publikācijas statuss	Publicēts - 1 okt. 2018

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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.",

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

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AU - Kotomin, E. A.

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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.

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DO - 10.2478/lpts-2018-0034

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