Theoretical investigations of nitrogen doping on Co                         3                         O                         4                          for water dissociation catalytically activity

G. A. Kaptagay; Yu A. Mastrikov; E. A. Kotomin; S. A. Sandibaeva; A. S. Kopenbaeva; G. O. Baitasheva; L. S. Baikadamova

doi:10.1088/1742-6596/1115/3/032032

Theoretical investigations of nitrogen doping on Co ₃ O ₄ for water dissociation catalytically activity

G. A. Kaptagay
, Yu A. Mastrikov
, E. A. Kotomin
, S. A. Sandibaeva
, A. S. Kopenbaeva
, G. O. Baitasheva
, L. S. Baikadamova

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

Kazakh National Women's Teacher Training University

Research output: Contribution to journal › Conference article › peer-review

1 Citation (Scopus)

Abstract

We report the results of theoretical investigations of nitrogen doping on Co ₃ O ₄ (100) bulk by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard-U approach and statistical thermodynamics.Using accurate DFT+U calculations, we have shown that bulk Co ions denote charges in value 0.017 - 0.57e. For further water adsorption process studies was selected structures with most changes in charges in Co ions: (3) structure for n = 25%, (2) structure forn = 12.5% and structure for (1) structure.

Original language	English
Article number	032032
Journal	Journal of Physics: Conference Series
Volume	1115
Issue number	3
DOIs	https://doi.org/10.1088/1742-6596/1115/3/032032
Publication status	Published - 27 Nov 2018
Event	6th International Congress on Energy Fluxes and Radiation Effects 2018, EFRE 2018 - Tomsk, Russian Federation Duration: 16 Sept 2018 → 22 Sept 2018

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10.1088/1742-6596/1115/3/032032

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Kaptagay, G. A., Mastrikov, Y. A., Kotomin, E. A., Sandibaeva, S. A., Kopenbaeva, A. S., Baitasheva, G. O., & Baikadamova, L. S. (2018). Theoretical investigations of nitrogen doping on Co ₃ O ₄ for water dissociation catalytically activity Journal of Physics: Conference Series, 1115(3), Article 032032. https://doi.org/10.1088/1742-6596/1115/3/032032

Kaptagay, G. A. ; Mastrikov, Yu A. ; Kotomin, E. A. et al. / Theoretical investigations of nitrogen doping on Co ₃ O ₄ for water dissociation catalytically activity In: Journal of Physics: Conference Series. 2018 ; Vol. 1115, No. 3.

@article{78fc2ba9fa29420a810fcfd020f4f31c,

title = " Theoretical investigations of nitrogen doping on Co 3 O 4 for water dissociation catalytically activity ",

abstract = " We report the results of theoretical investigations of nitrogen doping on Co 3 O 4 (100) bulk by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard-U approach and statistical thermodynamics.Using accurate DFT+U calculations, we have shown that bulk Co ions denote charges in value 0.017 - 0.57e. For further water adsorption process studies was selected structures with most changes in charges in Co ions: (3) structure for n = 25\%, (2) structure forn = 12.5\% and structure for (1) structure.",

author = "Kaptagay, \{G. A.\} and Mastrikov, \{Yu A.\} and Kotomin, \{E. A.\} and Sandibaeva, \{S. A.\} and Kopenbaeva, \{A. S.\} and Baitasheva, \{G. O.\} and Baikadamova, \{L. S.\}",

note = "Publisher Copyright: {\textcopyright} Published under licence by IOP Publishing Ltd.; 6th International Congress on Energy Fluxes and Radiation Effects 2018, EFRE 2018 ; Conference date: 16-09-2018 Through 22-09-2018",

year = "2018",

month = nov,

day = "27",

doi = "10.1088/1742-6596/1115/3/032032",

language = "English",

volume = "1115",

journal = "Journal of Physics: Conference Series",

issn = "1742-6588",

publisher = "IOP Publishing Ltd.",

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Kaptagay, GA, Mastrikov, YA , Kotomin, EA, Sandibaeva, SA, Kopenbaeva, AS, Baitasheva, GO & Baikadamova, LS 2018, ' Theoretical investigations of nitrogen doping on Co ₃ O ₄ for water dissociation catalytically activity ', Journal of Physics: Conference Series, vol. 1115, no. 3, 032032. https://doi.org/10.1088/1742-6596/1115/3/032032

Theoretical investigations of nitrogen doping on Co ₃ O ₄ for water dissociation catalytically activity . / Kaptagay, G. A.; Mastrikov, Yu A.; Kotomin, E. A. et al.
In: Journal of Physics: Conference Series, Vol. 1115, No. 3, 032032, 27.11.2018.

Research output: Contribution to journal › Conference article › peer-review

TY - JOUR

T1 - Theoretical investigations of nitrogen doping on Co 3 O 4 for water dissociation catalytically activity

AU - Kaptagay, G. A.

AU - Mastrikov, Yu A.

AU - Kotomin, E. A.

AU - Sandibaeva, S. A.

AU - Kopenbaeva, A. S.

AU - Baitasheva, G. O.

AU - Baikadamova, L. S.

PY - 2018/11/27

Y1 - 2018/11/27

N2 - We report the results of theoretical investigations of nitrogen doping on Co 3 O 4 (100) bulk by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard-U approach and statistical thermodynamics.Using accurate DFT+U calculations, we have shown that bulk Co ions denote charges in value 0.017 - 0.57e. For further water adsorption process studies was selected structures with most changes in charges in Co ions: (3) structure for n = 25%, (2) structure forn = 12.5% and structure for (1) structure.

AB - We report the results of theoretical investigations of nitrogen doping on Co 3 O 4 (100) bulk by means of the plane-wave periodic density functional theory (DFT) calculations combined with the Hubbard-U approach and statistical thermodynamics.Using accurate DFT+U calculations, we have shown that bulk Co ions denote charges in value 0.017 - 0.57e. For further water adsorption process studies was selected structures with most changes in charges in Co ions: (3) structure for n = 25%, (2) structure forn = 12.5% and structure for (1) structure.

UR - https://www.scopus.com/pages/publications/85058244621

U2 - 10.1088/1742-6596/1115/3/032032

DO - 10.1088/1742-6596/1115/3/032032

M3 - Conference article

AN - SCOPUS:85058244621

SN - 1742-6588

VL - 1115

JO - Journal of Physics: Conference Series

JF - Journal of Physics: Conference Series

IS - 3

M1 - 032032

T2 - 6th International Congress on Energy Fluxes and Radiation Effects 2018, EFRE 2018

Y2 - 16 September 2018 through 22 September 2018

ER -

Kaptagay GA, Mastrikov YA , Kotomin EA, Sandibaeva SA, Kopenbaeva AS, Baitasheva GO et al. Theoretical investigations of nitrogen doping on Co ₃ O ₄ for water dissociation catalytically activity Journal of Physics: Conference Series. 2018 Nov 27;1115(3):032032. doi: 10.1088/1742-6596/1115/3/032032

Theoretical investigations of nitrogen doping on Co ₃ O ₄ for water dissociation catalytically activity

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