A periodic density functional study of the location of titanium within TS-1
The thermodynamics of the substitution of titanium within the silicalite framework to form TS-1 has been investigated using periodic density functional theory. In contrast to previous force field and ab initio cluster studies, the favoured tetrahedral sites are found to be T8 and T10 at the level of...
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| Format: | Journal Article |
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Elsevier
2006
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| Online Access: | http://hdl.handle.net/20.500.11937/47571 |
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