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

被引：7

作者：

Bogdanchikov, Georgii A.

Baklanov, Alexey V. ^{[1
]}

机构：

[1] Inst Chem Kinet & Combust, Inst Skaya Str 3, Novosibirsk 630090, Russia

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 667卷

基金：

俄罗斯科学基金会;

关键词：

Titanium dioxide; Singlet oxygen; Titanium peroxide; Conical intersection; TIO2; PHOTOCATALYSIS; MECHANISMS;

D O I：

10.1016/j.cplett.2016.11.060

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio calculations have been carried out to investigate interaction of titanium dioxide TiO2 with oxygen O-2 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 + 3O(2) by 34.6 kcal/mol. Location of conical intersection between triplet and singlet PESs of TiO(2)AO(2) is also investigated. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：216 / 219

页数：4

共 17 条

[1]

[Anonymous], NIST STANDARD REFERE

[2] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].