Adsorption and dissociation of COCl2 on the rutile TiO2(110) surfaces: a systematic first-principles study

被引：2
|
作者：
Deng, Pan [1 ,2 ,3 ]
Li, Liang [1 ,2 ,3 ,4 ]
Liu, Dachun [1 ,2 ,3 ]
Chen, Xiumin [1 ,2 ,3 ]
Jiang, Wenlong [1 ,2 ,3 ]
机构：
[1] Kunming Univ Sci & Technol, Natl Engn Lab Vacuum Met, Kunming 650093, Yunnan, Peoples R China
[2] State Key Lab Complex Nonferrous Met Resources Cl, Kunming 650093, Yunnan, Peoples R China
[3] Kunming Univ Sci & Technol, Fac Met & Energy Engn, Kunming 650093, Yunnan, Peoples R China
[4] Pangang Grp Res Inst Co Ltd, State Key Lab Vanadium & Titanium Comprehens Util, Panzhihua 617000, Peoples R China
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2021年 / 23卷 / 37期
基金：
中国国家自然科学基金;
关键词：
PHOSGENE MOLECULE; TIO2; MECHANISM; BN;
D O I：
10.1039/d1cp03062k
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：
The adsorption and dissociation of phosgene (COCl2) molecules on three kinds of rutile TiO2(110) surfaces (stoichiometric: TiO2-Sto; oxygen defective: TiO2-Ov; and substoichiometric: TiO1.875) were investigated based on density functional theory calculations. The nature of interactions between the COCl2 molecule and rutile TiO2(110) surfaces with different degrees of reduction was researched by the analysis of geometries, electron density difference, adsorption energies and density of states (DOS). Computational results show that COCl2 indicates instability and will dissociate directly without the presence of transition states on a substoichiometric TiO1.875(110) surface. The adsorption and dissociation behavior of COCl2 on the rutile surface is not only helpful in providing theoretical support for the clean and efficient degradation of COCl2, but also helpful in elucidating the role of COCl2 as an intermediate product in the carbochlorination of titanium ore.
引用
收藏
页码：21218 / 21226
页数：9
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