Activation of water on the TiO{sub 2} (110) surface: The case of Ti adatoms
- Soft Matter Research Center and Department of Chemistry, Zhejiang University, Hangzhou 310027 (China)
- Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180 (United States)
- Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States)
- Department of Physics, North Carolina State University, Raleigh, North Carolina 27695 (United States)
Using first-principles calculations we have studied the reactions of water over Ti adatoms on the (110) surface of rutile TiO{sub 2}. Our results provide fundamental insights into the microscopic mechanisms that drive this reaction at the atomic level and assess the possibility of using this system to activate the water dissociation reaction. In particular, we show that a single water molecule dissociates exothermically with a small energy barrier of 0.17 eV. After dissociation, both H{sup +} and OH{sup -} ions bind strongly to the Ti adatom, which serves as an effective reactive center on the TiO{sub 2} surface. Finally, clustering of Ti adatoms does not improve the redox activity of the system and results in a slightly higher energy barrier for water dissociation.
- OSTI ID:
- 22047172
- Journal Information:
- Journal of Chemical Physics, Vol. 136, Issue 6; Other Information: (c) 2012 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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