Standard

Electronic-state-driven adsorption of O2 on a nanocrystalline TiO2 under ‘dark’ and UV-irradiation conditions : Ab initio study. / Kevorkyants, R.; Sboev, M. N.; Chizhov, Yu V.

In: Chemical Physics Letters, Vol. 698, 16.04.2018, p. 97-101.

Research output: Contribution to journal › Article › peer-review

Harvard

Kevorkyants, R, Sboev, MN & Chizhov, YV 2018, 'Electronic-state-driven adsorption of O2 on a nanocrystalline TiO2 under ‘dark’ and UV-irradiation conditions: Ab initio study', Chemical Physics Letters, vol. 698, pp. 97-101. https://doi.org/10.1016/j.cplett.2018.03.012

APA

Kevorkyants, R., Sboev, M. N., & Chizhov, Y. V. (2018). Electronic-state-driven adsorption of O2 on a nanocrystalline TiO2 under ‘dark’ and UV-irradiation conditions: Ab initio study. Chemical Physics Letters, 698, 97-101. https://doi.org/10.1016/j.cplett.2018.03.012

Vancouver

Kevorkyants R, Sboev MN, Chizhov YV. Electronic-state-driven adsorption of O2 on a nanocrystalline TiO2 under ‘dark’ and UV-irradiation conditions: Ab initio study. Chemical Physics Letters. 2018 Apr 16;698:97-101. https://doi.org/10.1016/j.cplett.2018.03.012

Author

Kevorkyants, R. ; Sboev, M. N. ; Chizhov, Yu V. / Electronic-state-driven adsorption of O2 on a nanocrystalline TiO2 under ‘dark’ and UV-irradiation conditions : Ab initio study. In: Chemical Physics Letters. 2018 ; Vol. 698. pp. 97-101.

BibTeX

@article{a632abe88d0a4729af4c8c67af832be6,
title = "Electronic-state-driven adsorption of O2 on a nanocrystalline TiO2 under {\textquoteleft}dark{\textquoteright} and UV-irradiation conditions: Ab initio study",
abstract = "DFT study on O2 adsorption on a nanocrystalline titania is presented for the first time. The dioxide's nanoparticle is modeled via the nanocluster Ti8O16. According to the calculations, O2 physisorbs on the nanocluster Ti8O16 in S0 and T0 states and chemisorbs on the nanocluster in S1 state. The computed adsorption enthalpies, O2 vibrational frequencies, and O2 − g-tensor agree well with available data. In contrast to the axial O2 orientation on a surface of titania with oxygen vacancies, in the chemisorption complex O2 is oriented laterally. We explain this by the sterical hindrance of the Ti3+ centers in the former case.",
keywords = "DFT, Nanocrystalline TiO, O adsorption, Photoexcitation, O-2 adsorption, 1ST PRINCIPLES, NANOPARTICLES, Nanocrystalline TiO2, NANOCLUSTER, ANATASE TIO2, SURFACE, TIO2(110), METAL, TITANIUM-DIOXIDE, EXCHANGE, MOLECULAR-OXYGEN",
author = "R. Kevorkyants and Sboev, {M. N.} and Chizhov, {Yu V.}",
year = "2018",
month = apr,
day = "16",
doi = "10.1016/j.cplett.2018.03.012",
language = "English",
volume = "698",
pages = "97--101",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Electronic-state-driven adsorption of O2 on a nanocrystalline TiO2 under ‘dark’ and UV-irradiation conditions

T2 - Ab initio study

AU - Kevorkyants, R.

AU - Sboev, M. N.

AU - Chizhov, Yu V.

PY - 2018/4/16

Y1 - 2018/4/16

N2 - DFT study on O2 adsorption on a nanocrystalline titania is presented for the first time. The dioxide's nanoparticle is modeled via the nanocluster Ti8O16. According to the calculations, O2 physisorbs on the nanocluster Ti8O16 in S0 and T0 states and chemisorbs on the nanocluster in S1 state. The computed adsorption enthalpies, O2 vibrational frequencies, and O2 − g-tensor agree well with available data. In contrast to the axial O2 orientation on a surface of titania with oxygen vacancies, in the chemisorption complex O2 is oriented laterally. We explain this by the sterical hindrance of the Ti3+ centers in the former case.

AB - DFT study on O2 adsorption on a nanocrystalline titania is presented for the first time. The dioxide's nanoparticle is modeled via the nanocluster Ti8O16. According to the calculations, O2 physisorbs on the nanocluster Ti8O16 in S0 and T0 states and chemisorbs on the nanocluster in S1 state. The computed adsorption enthalpies, O2 vibrational frequencies, and O2 − g-tensor agree well with available data. In contrast to the axial O2 orientation on a surface of titania with oxygen vacancies, in the chemisorption complex O2 is oriented laterally. We explain this by the sterical hindrance of the Ti3+ centers in the former case.

KW - DFT

KW - Nanocrystalline TiO

KW - O adsorption

KW - Photoexcitation

KW - O-2 adsorption

KW - 1ST PRINCIPLES

KW - NANOPARTICLES

KW - Nanocrystalline TiO2

KW - NANOCLUSTER

KW - ANATASE TIO2

KW - SURFACE

KW - TIO2(110)

KW - METAL

KW - TITANIUM-DIOXIDE

KW - EXCHANGE

KW - MOLECULAR-OXYGEN

UR - http://www.scopus.com/inward/record.url?scp=85043493329&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2018.03.012

DO - 10.1016/j.cplett.2018.03.012

M3 - Article

AN - SCOPUS:85043493329

VL - 698

SP - 97

EP - 101

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

ID: 36661006