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题名: Interaction of TiO2- with water: Photoelectron spectroscopy and density functional calculations
作者: Li, Ren-Zhong1, 2;  Xu, Hong-Guang2;  Cao, Guo-Jin2;  Xu, Xi-Ling2;  Zheng, Wei-Jun2
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2013-11-14
DOI: 10.1063/1.4828815
卷: 139, 期:18
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The interactions of titania with water molecules were studied via photoelectron spectroscopy and density functional calculations of TiO(OH)(2)(-) and Ti(OH)(4)(H2O)(n)(-) (n = 0-5) clusters which are corresponding to the TiO2(H2O)(-) and TiO2(H2O)(n+2)(-) (n = 0-5) systems, respectively. Experimental observation and theoretical calculations confirmed that TiO(OH)(2)(-) was produced when TiO2 interacts with one water molecule, and Ti(OH)(4)(H2O)(n)(-) (n = 0-5) were produced successively when TiO2 interacts with two or more water molecules. The structures of Ti(OH)(4)(H2O)(n) with n = 4, 5 are slightly different from those of n = 1-3. The structures of Ti(OH)(4)(H2O)(1-3) can be viewed as the water molecules interacting with the Ti(OH)(4) core through hydrogen bonds; however, in Ti(OH)(4)(H2O)(4,5)(-), one of the water molecules interacts directly with the Ti atom via its oxygen atom instead of a hydrogen bond and distorted the Ti(OH)(4)(-) core. (C) 2013 AIP Publishing LLC.
关键词[WOS]: SURFACE HYDROXYL-GROUPS ;  TITANIUM-DIOXIDE ;  METAL-OXIDE ;  TIO2(110) SURFACES ;  OXYGEN VACANCIES ;  CARBON-DIOXIDE ;  H2O ;  PHOTOCATALYSIS ;  ADSORPTION ;  HYDROGEN
语种: 英语
WOS记录号: WOS:000327712800026
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137954
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Xian Polytech Univ, Coll Elect & Informat, Xian 710048, Peoples R China
2.Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China

Recommended Citation:
Li, Ren-Zhong,Xu, Hong-Guang,Cao, Guo-Jin,et al. Interaction of TiO2- with water: Photoelectron spectroscopy and density functional calculations[J]. JOURNAL OF CHEMICAL PHYSICS,2013,139(18).
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