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Title: Interaction of TiO{sub 2}{sup −} with water: Photoelectron spectroscopy and density functional calculations

The interactions of titania with water molecules were studied via photoelectron spectroscopy and density functional calculations of TiO(OH){sub 2}{sup −} and Ti(OH){sub 4}(H{sub 2}O){sub n}{sup −} (n = 0–5) clusters which are corresponding to the TiO{sub 2}(H{sub 2}O){sup −} and TiO{sub 2}(H{sub 2}O){sub n+2}{sup −} (n = 0–5) systems, respectively. Experimental observation and theoretical calculations confirmed that TiO(OH){sub 2}{sup −} was produced when TiO{sub 2}{sup −} interacts with one water molecule, and Ti(OH){sub 4}(H{sub 2}O){sub n}{sup −} (n = 0–5) were produced successively when TiO{sub 2}{sup −} interacts with two or more water molecules. The structures of Ti(OH){sub 4}(H{sub 2}O){sub n}{sup −} with n = 4, 5 are slightly different from those of n = 1–3. The structures of Ti(OH){sub 4}(H{sub 2}O){sub 1-3}{sup −} can be viewed as the water molecules interacting with the Ti(OH){sub 4}{sup −} core through hydrogen bonds; however, in Ti(OH){sub 4}(H{sub 2}O){sub 4,5}{sup −}, 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){sub 4}{sup −} core.
Authors:
 [1] ;  [2] ; ; ; ;  [3]
  1. College of Electronics and Information, Xi'an Polytechnic University, Xi'an 710048 (China)
  2. (China)
  3. Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 (China)
Publication Date:
OSTI Identifier:
22251501
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 18; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; DENSITY FUNCTIONAL METHOD; HYDROGEN; INTERACTIONS; MOLECULES; PHOTOELECTRON SPECTROSCOPY; TITANIUM OXIDES; WATER