The first principles calculations of CO2 adsorption on (10 1 ̄ 0) ZnO surface

A. B. Usseinov; A. T. Akilbekov; E. A. Kotomin; A. I. Popov; D. D. Seitov; K. A. Nekrasov; Sh G. Giniyatova; Zh T. Karipbayev

doi:10.1063/1.5134332

The first principles calculations of CO₂ adsorption on (10 1 ̄ 0) ZnO surface

A. B. Usseinov^*
, A. T. Akilbekov
, E. A. Kotomin
, A. I. Popov
, D. D. Seitov
, K. A. Nekrasov
, Sh G. Giniyatova
, Zh T. Karipbayev

^*Corresponding author for this work

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

L.N. Gumilyov Eurasian National University
Ural Federal University

Research output: Chapter in Book/Report/Conference proceeding › Conference paper › Research › peer-review

12 Citations (Scopus)

Abstract

Atomistic understanding of the interaction between defects and active surface of the sensor is necessary for the developing devices detecting bio-and gas mixtures. We performed first principles computer simulations of the carbon dioxide (CO₂) molecule adsorption on a ZnO surface in various configurations and location on the surface. It is shown that the tridentate configuration is the most energetically favorable, the binding energy of the molecule weakly depends on the surface coverage. The presence of intrinsic defects on the surface, such as an oxygen vacancy, leads to a small reduction of the binding energy. The observed data from the NEXAFS experiment and hypothetical formation of a new compound H₂CO on the surface are discussed in the light of our calculations.

Original language	English
Title of host publication	Physics, Technologies and Innovation, PTI 2019
Subtitle of host publication	Proceedings of the VI International Young Researchers� Conference
Editors	Vladimir A. Volkovich, Sergey V. Zvonarev, Ilya V. Kashin, Andrey A. Smirnov, Evgeniy D. Narkhov
Publisher	American Institute of Physics Inc.
ISBN (Electronic)	9780735419216
DOIs	https://doi.org/10.1063/1.5134332
Publication status	Published - 6 Dec 2019
Event	6th International Young Researchers'' Conference on Physics, Technologies and Innovation, PTI 2019 - Ekaterinburg, Russian Federation Duration: 20 May 2019 → 23 May 2019

Publication series

Name	AIP Conference Proceedings
Volume	2174
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Conference

Conference	6th International Young Researchers'' Conference on Physics, Technologies and Innovation, PTI 2019
Country/Territory	Russian Federation
City	Ekaterinburg
Period	20/05/19 → 23/05/19

Access to Document

10.1063/1.5134332

Cite this

Usseinov, A. B., Akilbekov, A. T., Kotomin, E. A., Popov, A. I., Seitov, D. D., Nekrasov, K. A., Giniyatova, S. G., & Karipbayev, Z. T. (2019). The first principles calculations of CO₂ adsorption on (10 1 ̄ 0) ZnO surface. In V. A. Volkovich, S. V. Zvonarev, I. V. Kashin, A. A. Smirnov, & E. D. Narkhov (Eds.), Physics, Technologies and Innovation, PTI 2019: Proceedings of the VI International Young Researchers� Conference Article 020181 (AIP Conference Proceedings; Vol. 2174). American Institute of Physics Inc.. https://doi.org/10.1063/1.5134332

Usseinov, A. B. ; Akilbekov, A. T. ; Kotomin, E. A. et al. / The first principles calculations of CO₂ adsorption on (10 1 ̄ 0) ZnO surface. Physics, Technologies and Innovation, PTI 2019: Proceedings of the VI International Young Researchers� Conference. editor / Vladimir A. Volkovich ; Sergey V. Zvonarev ; Ilya V. Kashin ; Andrey A. Smirnov ; Evgeniy D. Narkhov. American Institute of Physics Inc., 2019. (AIP Conference Proceedings).

@inproceedings{7688f76b76af4247a55dfa281e07367f,

title = "The first principles calculations of CO2 adsorption on (10 1{\= } 0) ZnO surface",

abstract = "Atomistic understanding of the interaction between defects and active surface of the sensor is necessary for the developing devices detecting bio-and gas mixtures. We performed first principles computer simulations of the carbon dioxide (CO2) molecule adsorption on a ZnO surface in various configurations and location on the surface. It is shown that the tridentate configuration is the most energetically favorable, the binding energy of the molecule weakly depends on the surface coverage. The presence of intrinsic defects on the surface, such as an oxygen vacancy, leads to a small reduction of the binding energy. The observed data from the NEXAFS experiment and hypothetical formation of a new compound H2CO on the surface are discussed in the light of our calculations.",

author = "Usseinov, \{A. B.\} and Akilbekov, \{A. T.\} and Kotomin, \{E. A.\} and Popov, \{A. I.\} and Seitov, \{D. D.\} and Nekrasov, \{K. A.\} and Giniyatova, \{Sh G.\} and Karipbayev, \{Zh T.\}",

note = "Publisher Copyright: {\textcopyright} 2019 Author(s).; 6th International Young Researchers'' Conference on Physics, Technologies and Innovation, PTI 2019 ; Conference date: 20-05-2019 Through 23-05-2019",

year = "2019",

month = dec,

day = "6",

doi = "10.1063/1.5134332",

language = "English",

series = "AIP Conference Proceedings",

publisher = "American Institute of Physics Inc.",

editor = "Volkovich, \{Vladimir A.\} and Zvonarev, \{Sergey V.\} and Kashin, \{Ilya V.\} and Smirnov, \{Andrey A.\} and Narkhov, \{Evgeniy D.\}",

booktitle = "Physics, Technologies and Innovation, PTI 2019",

}

Usseinov, AB, Akilbekov, AT, Kotomin, EA , Popov, AI, Seitov, DD, Nekrasov, KA, Giniyatova, SG & Karipbayev, ZT 2019, The first principles calculations of CO₂ adsorption on (10 1 ̄ 0) ZnO surface. in VA Volkovich, SV Zvonarev, IV Kashin, AA Smirnov & ED Narkhov (eds), Physics, Technologies and Innovation, PTI 2019: Proceedings of the VI International Young Researchers� Conference., 020181, AIP Conference Proceedings, vol. 2174, American Institute of Physics Inc., 6th International Young Researchers'' Conference on Physics, Technologies and Innovation, PTI 2019, Ekaterinburg, Russian Federation, 20/05/19. https://doi.org/10.1063/1.5134332

The first principles calculations of CO₂ adsorption on (10 1 ̄ 0) ZnO surface. / Usseinov, A. B.; Akilbekov, A. T.; Kotomin, E. A. et al.
Physics, Technologies and Innovation, PTI 2019: Proceedings of the VI International Young Researchers� Conference. ed. / Vladimir A. Volkovich; Sergey V. Zvonarev; Ilya V. Kashin; Andrey A. Smirnov; Evgeniy D. Narkhov. American Institute of Physics Inc., 2019. 020181 (AIP Conference Proceedings; Vol. 2174).

Research output: Chapter in Book/Report/Conference proceeding › Conference paper › Research › peer-review

TY - GEN

T1 - The first principles calculations of CO2 adsorption on (10 1 ̄ 0) ZnO surface

AU - Usseinov, A. B.

AU - Akilbekov, A. T.

AU - Kotomin, E. A.

AU - Popov, A. I.

AU - Seitov, D. D.

AU - Nekrasov, K. A.

AU - Giniyatova, Sh G.

AU - Karipbayev, Zh T.

PY - 2019/12/6

Y1 - 2019/12/6

N2 - Atomistic understanding of the interaction between defects and active surface of the sensor is necessary for the developing devices detecting bio-and gas mixtures. We performed first principles computer simulations of the carbon dioxide (CO2) molecule adsorption on a ZnO surface in various configurations and location on the surface. It is shown that the tridentate configuration is the most energetically favorable, the binding energy of the molecule weakly depends on the surface coverage. The presence of intrinsic defects on the surface, such as an oxygen vacancy, leads to a small reduction of the binding energy. The observed data from the NEXAFS experiment and hypothetical formation of a new compound H2CO on the surface are discussed in the light of our calculations.

AB - Atomistic understanding of the interaction between defects and active surface of the sensor is necessary for the developing devices detecting bio-and gas mixtures. We performed first principles computer simulations of the carbon dioxide (CO2) molecule adsorption on a ZnO surface in various configurations and location on the surface. It is shown that the tridentate configuration is the most energetically favorable, the binding energy of the molecule weakly depends on the surface coverage. The presence of intrinsic defects on the surface, such as an oxygen vacancy, leads to a small reduction of the binding energy. The observed data from the NEXAFS experiment and hypothetical formation of a new compound H2CO on the surface are discussed in the light of our calculations.

UR - https://www.scopus.com/pages/publications/85076601321

U2 - 10.1063/1.5134332

DO - 10.1063/1.5134332

M3 - Conference paper

AN - SCOPUS:85076601321

T3 - AIP Conference Proceedings

BT - Physics, Technologies and Innovation, PTI 2019

A2 - Volkovich, Vladimir A.

A2 - Zvonarev, Sergey V.

A2 - Kashin, Ilya V.

A2 - Smirnov, Andrey A.

A2 - Narkhov, Evgeniy D.

PB - American Institute of Physics Inc.

T2 - 6th International Young Researchers'' Conference on Physics, Technologies and Innovation, PTI 2019

Y2 - 20 May 2019 through 23 May 2019

ER -

Usseinov AB, Akilbekov AT, Kotomin EA , Popov AI, Seitov DD, Nekrasov KA et al. The first principles calculations of CO₂ adsorption on (10 1 ̄ 0) ZnO surface. In Volkovich VA, Zvonarev SV, Kashin IV, Smirnov AA, Narkhov ED, editors, Physics, Technologies and Innovation, PTI 2019: Proceedings of the VI International Young Researchers� Conference. American Institute of Physics Inc. 2019. 020181. (AIP Conference Proceedings). doi: 10.1063/1.5134332