Journal
SURFACE SCIENCE
Volume 606, Issue 11-12, Pages 956-964Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2012.02.016
Keywords
Density functional theory; VOx/TiO2; Structure and stability
Categories
Funding
- National Nature Science Foundation of China [20973041]
- National Major basic Research Program of China [2009CB623506, 2011CB808505]
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Periodic density functional theory has been utilized to investigate the structure and stability of monomeric HVOx species on anatase support. The three most stable surfaces of anatase were investigated, namely the (001), (100) and (101) surfaces. Unlike previous theoretical studies it was found that on the (001) surface vanadia species with five-coordinated vanadium atom are more stable than those with tetrahedrally coordinated vanadium atom. On the other hand, on the (100) and (101) surfaces, the vanadium atom in the vanadia species is still tetrahedrally coordinated. The stability of different VOx/TiO2 structures which are not fully dehydrated has been systematically studied and the results show that the vanadia species on the three surfaces follow an order of TiO2 (001) > TiO2 (100) > TiO2 (101). This can be understood from the acidity and basicity of the three anatase surfaces. The results suggest that monomeric VOx species may be better stabilized if the support exposes more (001) surfaces. Our analyses on electronic structure of the most stable VOx/TiO2 structure (D-001) suggest that its bridging V-O-Ti oxygen atoms may have higher reactivity than the terminal vanadyl oxygen atoms. (C) 2012 Elsevier B.V. All rights reserved.
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