Interaction of TiO{sub 2}{sup −} with water: Photoelectron spectroscopy and density functional calculations
- College of Electronics and Information, Xi'an Polytechnic University, Xi'an 710048 (China)
- Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190 (China)
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.
- OSTI ID:
- 22251501
- Journal Information:
- Journal of Chemical Physics, Vol. 139, Issue 18; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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