Standard

Ab initio R1 mechanism of photostimulated oxygen isotope exchange reaction on a defect TiO 2 surface: The case of terminal oxygen atom exchange. / Kevorkyants, Ruslan; Sboev, Mikhail N.; Chizhov, Yuri V.

в: Applied Surface Science, Том 403, 01.05.2017, стр. 342-346.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Kevorkyants, R, Sboev, MN & Chizhov, YV 2017, 'Ab initio R1 mechanism of photostimulated oxygen isotope exchange reaction on a defect TiO 2 surface: The case of terminal oxygen atom exchange', Applied Surface Science, Том. 403, стр. 342-346. https://doi.org/10.1016/j.apsusc.2017.01.116

APA

Kevorkyants, R., Sboev, M. N., & Chizhov, Y. V. (2017). Ab initio R1 mechanism of photostimulated oxygen isotope exchange reaction on a defect TiO 2 surface: The case of terminal oxygen atom exchange. Applied Surface Science, 403, 342-346. https://doi.org/10.1016/j.apsusc.2017.01.116

Vancouver

Kevorkyants R, Sboev MN, Chizhov YV. Ab initio R1 mechanism of photostimulated oxygen isotope exchange reaction on a defect TiO 2 surface: The case of terminal oxygen atom exchange. Applied Surface Science. 2017 Май 1;403:342-346. https://doi.org/10.1016/j.apsusc.2017.01.116

Author

Kevorkyants, Ruslan ; Sboev, Mikhail N. ; Chizhov, Yuri V. / Ab initio R1 mechanism of photostimulated oxygen isotope exchange reaction on a defect TiO 2 surface: The case of terminal oxygen atom exchange. в: Applied Surface Science. 2017 ; Том 403. стр. 342-346.

BibTeX

@article{d7472cbb9d1247ff9edd8709c35ade32,
title = "Ab initio R1 mechanism of photostimulated oxygen isotope exchange reaction on a defect TiO 2 surface: The case of terminal oxygen atom exchange",
abstract = "{\textcopyright} 2017 Elsevier B.V. Based on density functional theory we propose R1 mechanism of photostimulated oxygen isotope exchange (POIEx) reaction between 16 O 18 O and terminal oxygen atom of a defect TiO 2 surface, which is modeled by amorphous Ti 8 O 16 nanocluster in excited S 1 electronic state. The proposed mechanism involves four adsorption intermediates and five transition states. The computed activation energy of the POIEx equals 0.24 eV. The computed g-tensors of the predicted ozonide O 3− chemisorption species match well EPR data on O 2 adsorption on UV-irradiated nanocrystalline TiO 2 . This match serves a mean of justification of the proposed R1 mechanism of the POIEx reaction. In addition, it is found that the proposed R1 POIEx reaction's mechanism differs from R1 mechanism of thermo-assisted OIEx reaction on a surface of supported vanadium oxide catalyst VO x /TiO 2 reported earlier.",
keywords = "DFT, Nanocrystalline TiO 2, Oxygen isotope exchange",
author = "Ruslan Kevorkyants and Sboev, {Mikhail N.} and Chizhov, {Yuri V.}",
year = "2017",
month = may,
day = "1",
doi = "10.1016/j.apsusc.2017.01.116",
language = "English",
volume = "403",
pages = "342--346",
journal = "Applied Surface Science",
issn = "0169-4332",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Ab initio R1 mechanism of photostimulated oxygen isotope exchange reaction on a defect TiO 2 surface: The case of terminal oxygen atom exchange

AU - Kevorkyants, Ruslan

AU - Sboev, Mikhail N.

AU - Chizhov, Yuri V.

PY - 2017/5/1

Y1 - 2017/5/1

N2 - © 2017 Elsevier B.V. Based on density functional theory we propose R1 mechanism of photostimulated oxygen isotope exchange (POIEx) reaction between 16 O 18 O and terminal oxygen atom of a defect TiO 2 surface, which is modeled by amorphous Ti 8 O 16 nanocluster in excited S 1 electronic state. The proposed mechanism involves four adsorption intermediates and five transition states. The computed activation energy of the POIEx equals 0.24 eV. The computed g-tensors of the predicted ozonide O 3− chemisorption species match well EPR data on O 2 adsorption on UV-irradiated nanocrystalline TiO 2 . This match serves a mean of justification of the proposed R1 mechanism of the POIEx reaction. In addition, it is found that the proposed R1 POIEx reaction's mechanism differs from R1 mechanism of thermo-assisted OIEx reaction on a surface of supported vanadium oxide catalyst VO x /TiO 2 reported earlier.

AB - © 2017 Elsevier B.V. Based on density functional theory we propose R1 mechanism of photostimulated oxygen isotope exchange (POIEx) reaction between 16 O 18 O and terminal oxygen atom of a defect TiO 2 surface, which is modeled by amorphous Ti 8 O 16 nanocluster in excited S 1 electronic state. The proposed mechanism involves four adsorption intermediates and five transition states. The computed activation energy of the POIEx equals 0.24 eV. The computed g-tensors of the predicted ozonide O 3− chemisorption species match well EPR data on O 2 adsorption on UV-irradiated nanocrystalline TiO 2 . This match serves a mean of justification of the proposed R1 mechanism of the POIEx reaction. In addition, it is found that the proposed R1 POIEx reaction's mechanism differs from R1 mechanism of thermo-assisted OIEx reaction on a surface of supported vanadium oxide catalyst VO x /TiO 2 reported earlier.

KW - DFT

KW - Nanocrystalline TiO 2

KW - Oxygen isotope exchange

UR - http://www.scopus.com/inward/record.url?scp=85010682329&partnerID=8YFLogxK

U2 - 10.1016/j.apsusc.2017.01.116

DO - 10.1016/j.apsusc.2017.01.116

M3 - Article

AN - SCOPUS:85010682329

VL - 403

SP - 342

EP - 346

JO - Applied Surface Science

JF - Applied Surface Science

SN - 0169-4332

ER -

ID: 136159374