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
相关论文
共 50 条
  • [41] First-principles analysis of tunneling spectra for rutile TiO2 (110) surface with oxygen vacancies
    Sakai, Y
    ADVANCES IN QUANTUM CHEMISTRY, VOL 42: DV-XA FOR ADVANCED NANO MATERIALS AND OTHER INTERESTING TOPICS IN MATERIALS SCIENCE, 2003, 42 : 429 - 438
  • [42] Computational study of ethanol adsorption and reaction over rutile TiO2 (110) surfaces
    Muir, J. N.
    Choi, Y.
    Idriss, H.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 14 (34) : 11910 - 11919
  • [43] Defect-induced ferromagnetism in rutile TiO2: A first-principles study
    Zhang Yong
    Qi Yue-Ying
    Hu Ya-Hua
    Liang Pei
    CHINESE PHYSICS B, 2013, 22 (12)
  • [44] First-principles study of the electronic and magnetic properties of oxygen-deficient rutile TiO2(110) surface
    Lu, Jibao
    Yang, Kesong
    Jin, Hao
    Dai, Ying
    Huang, Baibiao
    JOURNAL OF SOLID STATE CHEMISTRY, 2011, 184 (05) : 1148 - 1152
  • [45] A first-principles study on magnetic properties of the intrinsic defects in rutile TiO2
    Lin Qiao-Lu
    Li Gong-Ping
    Xu Nan-Nan
    Liu Huan
    Wang Cang-Long
    ACTA PHYSICA SINICA, 2017, 66 (03)
  • [46] First-principles study of resistance switching in rutile TiO2 with oxygen vacancy
    Park, Seong-Geon
    Magyari-Kope, Blanka
    Nishi, Yoshio
    2008 9TH ANNUAL NON-VOLATILE MEMORY TECHNOLOGY SYMPOSIUM, PROCEEDINGS, 2008, : 49 - 53
  • [47] Adsorption and dissociation of ammonia on clean and metal-covered TiO2 rutile (110) surfaces: A comparative DFT study
    Cheng, Daojian
    Lan, Jianhui
    Cao, Dapeng
    Wang, Wenchuan
    APPLIED CATALYSIS B-ENVIRONMENTAL, 2011, 106 (3-4) : 510 - 519
  • [48] Reply to "Comment on 'First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2'"
    Gruenebohm, A.
    Ederer, C.
    Entel, P.
    PHYSICAL REVIEW B, 2013, 88 (13):
  • [49] Defect-induced ferromagnetism in rutile TiO2 : A first-principles study
    张勇
    祁月盈
    胡亚华
    梁培
    Chinese Physics B, 2013, (12) : 402 - 405
  • [50] Formaldehyde adsorption and decomposition on rutile (110): A first-principles study
    Liu, Liming
    Zhao, Jin
    SURFACE SCIENCE, 2016, 652 : 156 - 162
12345