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Binding of oxygen with titanium dioxide on singlet potential energy surface: An ab initio investigation. / Bogdanchikov, Georgii A.; Baklanov, Alexey V.

In: Chemical Physics Letters, Vol. 667, 01.01.2017, p. 216-219.

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

Harvard

Bogdanchikov, GA & Baklanov, AV 2017, 'Binding of oxygen with titanium dioxide on singlet potential energy surface: An ab initio investigation', Chemical Physics Letters, vol. 667, pp. 216-219. https://doi.org/10.1016/j.cplett.2016.11.060

APA

Bogdanchikov, G. A., & Baklanov, A. V. (2017). Binding of oxygen with titanium dioxide on singlet potential energy surface: An ab initio investigation. Chemical Physics Letters, 667, 216-219. https://doi.org/10.1016/j.cplett.2016.11.060

Vancouver

Bogdanchikov GA, Baklanov AV. Binding of oxygen with titanium dioxide on singlet potential energy surface: An ab initio investigation. Chemical Physics Letters. 2017 Jan 1;667:216-219. doi: 10.1016/j.cplett.2016.11.060

Author

Bogdanchikov, Georgii A. ; Baklanov, Alexey V. / Binding of oxygen with titanium dioxide on singlet potential energy surface: An ab initio investigation. In: Chemical Physics Letters. 2017 ; Vol. 667. pp. 216-219.

BibTeX

@article{ef02ada65bbf40219dba111b8578e9fe,
title = "Binding of oxygen with titanium dioxide on singlet potential energy surface: An ab initio investigation",
abstract = "Ab initio calculations have been carried out to investigate interaction of titanium dioxide TiO2 with oxygen O2 in ground triplet and excited singlet states. On a singlet potential energy surface (PES) formation of a stable compound of titanium peroxide TiO4 is revealed which should appear in reaction of TiO2 with singlet oxygen without activation barrier. This peroxide is lower in energy than the ground state of two individual molecules TiO2 + 3O2 by 34.6 kcal/mol. Location of conical intersection between triplet and singlet PESs of TiO2[sbnd]O2 is also investigated.",
keywords = "Conical intersection, Singlet oxygen, Titanium dioxide, Titanium peroxide, TIO2 PHOTOCATALYSIS, MECHANISMS",
author = "Bogdanchikov, {Georgii A.} and Baklanov, {Alexey V.}",
note = "Funding Information: Financial support of this work by the Russian Science Foundation (Grant № 16-13-10024) is gratefully acknowledged. The authors express their gratitude to the Siberian Supercomputer Center of the Siberian Branch of the Russian Academy of Sciences whose resources have been used for the calculations. Publisher Copyright: {\textcopyright} 2016 Elsevier B.V.",
year = "2017",
month = jan,
day = "1",
doi = "10.1016/j.cplett.2016.11.060",
language = "English",
volume = "667",
pages = "216--219",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Binding of oxygen with titanium dioxide on singlet potential energy surface: An ab initio investigation

AU - Bogdanchikov, Georgii A.

AU - Baklanov, Alexey V.

N1 - Funding Information: Financial support of this work by the Russian Science Foundation (Grant № 16-13-10024) is gratefully acknowledged. The authors express their gratitude to the Siberian Supercomputer Center of the Siberian Branch of the Russian Academy of Sciences whose resources have been used for the calculations. Publisher Copyright: © 2016 Elsevier B.V.

PY - 2017/1/1

Y1 - 2017/1/1

N2 - Ab initio calculations have been carried out to investigate interaction of titanium dioxide TiO2 with oxygen O2 in ground triplet and excited singlet states. On a singlet potential energy surface (PES) formation of a stable compound of titanium peroxide TiO4 is revealed which should appear in reaction of TiO2 with singlet oxygen without activation barrier. This peroxide is lower in energy than the ground state of two individual molecules TiO2 + 3O2 by 34.6 kcal/mol. Location of conical intersection between triplet and singlet PESs of TiO2[sbnd]O2 is also investigated.

AB - Ab initio calculations have been carried out to investigate interaction of titanium dioxide TiO2 with oxygen O2 in ground triplet and excited singlet states. On a singlet potential energy surface (PES) formation of a stable compound of titanium peroxide TiO4 is revealed which should appear in reaction of TiO2 with singlet oxygen without activation barrier. This peroxide is lower in energy than the ground state of two individual molecules TiO2 + 3O2 by 34.6 kcal/mol. Location of conical intersection between triplet and singlet PESs of TiO2[sbnd]O2 is also investigated.

KW - Conical intersection

KW - Singlet oxygen

KW - Titanium dioxide

KW - Titanium peroxide

KW - TIO2 PHOTOCATALYSIS

KW - MECHANISMS

UR - http://www.scopus.com/inward/record.url?scp=85004073432&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2016.11.060

DO - 10.1016/j.cplett.2016.11.060

M3 - Article

AN - SCOPUS:85004073432

VL - 667

SP - 216

EP - 219

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

ID: 10319802