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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.
в: Chemical Physics Letters, Том 667, 01.01.2017, стр. 216-219.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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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