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

页码：21218 / 21226

页数：9

共 50 条

[31] A systematic study of the surface energetics and structure of TiO2(110) by first-principles calculations
Bates, SP
Kresse, G
Gillan, MJ
SURFACE SCIENCE, 1997, 385 (2-3) : 386 - 394
[32] Adsorption and Dissociation of NH3 on Clean and Hydroxylated TiO2 Rutile (110) Surfaces: A Computational Study
Chang, Jee-Gong
Chen, Hsin-Tsung
Ju, Shin-Pon
Chang, Ching-Sheng
Weng, Meng-Hsiung
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2011, 32 (06) : 1101 - 1112
[33] Adsorption and dissociation of NH3 on clean and hydroxylated TiO2 rutile (110) surfaces: A computational study
Chang, Jee-Gong
Chen, Hsin-Tsung
Lu, Jian-Ming
Ju, Shin-Pon
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 240
[34] Comment on "First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2"
Refson, Keith
Montanari, Barbara
Mitev, Pavlin D.
Hermansson, Kersti
Harrison, Nicholas M.
PHYSICAL REVIEW B, 2013, 88 (13)
[35] First-principles study of water adsorption and dissociation on the UO2 (111), (110) and (100) surfaces
Bo, Tao
Lan, Jian-Hui
Zhao, Yao-Lin
Zhang, Yu-Juan
He, Chao-Hui
Chai, Zhi-Fang
Shi, Wei-Qun
JOURNAL OF NUCLEAR MATERIALS, 2014, 454 (1-3) : 446 - 454
[36] Modelling STM images of TiO2(110) from first-principles:: Defects, water adsorption and dissociation products
Teobaldi, G.
Hofer, W. A.
Bikondoa, O.
Pang, C. L.
Cabailh, G.
Thornton, G.
CHEMICAL PHYSICS LETTERS, 2007, 437 (1-3) : 73 - 78
[37] First-principles study of the adsorption of CO on TiO2(110) -: art. no. 045419
Yang, ZX
Wu, RQ
Zhang, QM
Goodman, DW
PHYSICAL REVIEW B, 2001, 63 (04)
[38] Adsorption of gold on stoichiometric and reduced rutile TiO2 (110) surfaces
Vijay, A
Mills, G
Metiu, H
JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (14): : 6536 - 6551
[39] First principles study of Na adsorption on TiO2 (110) surface
Miguel, MAS
Calzado, CJ
Sanz, JF
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1998, 70 (02) : 351 - 357
[40] First-principles investigation of incipient ferroelectric trends of rutile TiO2 in bulk and at the (110) surface
Gruenebohm, A.
Entel, P.
Ederer, C.
PHYSICAL REVIEW B, 2013, 87 (05)

← 1 2 3 4 5 →