The effect of DMPO on the formation of hydroxyl radicals on the rutile TiO2(110) surface

被引：14
|
作者：
Lei, Yanhua [1 ]
Huang, Xiang [1 ]
Zhao, Changming [1 ]
Jin, Yuanjun [1 ]
Xu, Hu [1 ]
机构：
[1] Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2020年 / 22卷 / 23期
基金：
中国国家自然科学基金;
关键词：
TOTAL-ENERGY CALCULATIONS; TIO2; PHOTOCATALYSIS; OXYGEN EVOLUTION; WATER; GENERATION; OXIDATION; EPR; ELECTRONS; MECHANISM;
D O I：
10.1039/d0cp01859g
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：
Unraveling the formation mechanism of hydroxyl radicals (OH& x2d9;) is one of the outstanding issues in photocatalytic reactions, where 5,5-dimethyl-1-pyrrolineN-oxide (DMPO) is widely utilized as a trapping agent to detect OH& x2d9; radicals in experiments. In this study, we carry out density functional theory calculations to reveal the origin and formation process of OH& x2d9; radicals by investigating the interaction of water with DMPO on a rutile TiO2(110) surface. Our results clearly show that the OH& x2d9; radicals trapped by DMPO stem from water upon illumination. The charge compensation mechanism dominates the formation of DMPO-OH from the reaction between DMPO and water on the rutile TiO2(110) surface. These findings provide new insights into the photocatalytic mechanism and may achieve new frontiers in photocatalytic research.
引用
收藏
页码：13129 / 13135
页数：7
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