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

^*Šī darba korespondējošais autors

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

L.N. Gumilyov Eurasian National University
Ural Federal University

Zinātniskās darbības rezultāts: Nodaļa grāmatā/enciklopēdijā/konferences krājumā › Konferences zinātniskais raksts › Pētniecība › koleģiāli recenzēts

12 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Publikācijas avota nosaukums	Physics, Technologies and Innovation, PTI 2019
Publikācijas avota apakšnosaukums	Proceedings of the VI International Young Researchers� Conference
Redaktori	Vladimir A. Volkovich, Sergey V. Zvonarev, Ilya V. Kashin, Andrey A. Smirnov, Evgeniy D. Narkhov
Izdevējs	American Institute of Physics Inc.
ISBN (Elektroniski)	9780735419216
DOIs	https://doi.org/10.1063/1.5134332
Publikācijas statuss	Publicēts - 6 dec. 2019
Pasākums	6th International Young Researchers'' Conference on Physics, Technologies and Innovation, PTI 2019 - Ekaterinburg, Krievijas Federācija Ilgums: 20 maijs 2019 → 23 maijs 2019

Publikāciju sērijas

Nosaukums	AIP Conference Proceedings
Sējums	2174
ISSN (Drukātā versija)	0094-243X
ISSN (Elektroniskā versija)	1551-7616

Konference

Konference	6th International Young Researchers'' Conference on Physics, Technologies and Innovation, PTI 2019
Valsts/Teritorija	Krievijas Federācija
Pilsēta	Ekaterinburg
Periods	20/05/19 → 23/05/19

Piekļuve Dokumentiem

10.1063/1.5134332

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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. (gadā) V. A. Volkovich, S. V. Zvonarev, I. V. Kashin, A. A. Smirnov, & E. D. Narkhov (Red.), Physics, Technologies and Innovation, PTI 2019: Proceedings of the VI International Young Researchers� Conference Zinātniskais raksts 020181 (AIP Conference Proceedings; Sēj. 2174). American Institute of Physics Inc.. https://doi.org/10.1063/1.5134332

Usseinov, A. B. ; Akilbekov, A. T. ; Kotomin, E. A. u.c. / 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. redaktors / 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. (kur) VA Volkovich, SV Zvonarev, IV Kashin, AA Smirnov & ED Narkhov (red.), Physics, Technologies and Innovation, PTI 2019: Proceedings of the VI International Young Researchers� Conference., 020181, AIP Conference Proceedings, sēj. 2174, American Institute of Physics Inc., 6th International Young Researchers'' Conference on Physics, Technologies and Innovation, PTI 2019, Ekaterinburg, Krievijas Federācija, 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. u.c.
Physics, Technologies and Innovation, PTI 2019: Proceedings of the VI International Young Researchers� Conference. red. / 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; Sēj. 2174).

Zinātniskās darbības rezultāts: Nodaļa grāmatā/enciklopēdijā/konferences krājumā › Konferences zinātniskais raksts › Pētniecība › koleģiāli recenzēts

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 u.c. The first principles calculations of CO₂ adsorption on (10 1 ̄ 0) ZnO surface. (gadā) Volkovich VA, Zvonarev SV, Kashin IV, Smirnov AA, Narkhov ED, redaktori, 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