The structure and electronic characteristics of metallosilicates with ZSM-5 structure

We report here the result of a computer- assisted study of metallosilicates by applying molecular dynamics (MD) and quantum chemical (QC) methods. MD calculations are used to study the local relaxation in the T12 site of the ZSM-5 structure, when Si is substituted by different metals such as Ti4+, A...

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Bibliographic Details
Published in:Catalysis letters 1997-01, Vol.45 (1-2), p.21-26
Main Authors: OUMI, Y, YAMADAYA, M, KANOUGI, T, KUBO, M, STIRLING, A, VETRIVEL, R, BROCLAWIK, E, MIYAMOTO, A
Format: Article
Language:English
Subjects:
Aluminum
Chemistry
Density functional theory
Exact sciences and technology
General and physical chemistry
Ion-exchange
Iron
Molecular dynamics
Organic chemistry
Quantum chemistry
Surface physical chemistry
Titanium
Zeolites: preparations and properties
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Summary:We report here the result of a computer- assisted study of metallosilicates by applying molecular dynamics (MD) and quantum chemical (QC) methods. MD calculations are used to study the local relaxation in the T12 site of the ZSM-5 structure, when Si is substituted by different metals such as Ti4+, Al3+, Ga3+, and Fe3+. QC calculations by density functional theory have been performed on the cluster models generated from the structure obtained by MD calculations. The calculation indicates that the net charge on a MO4 (where M = Ti, Al, Ga, and Fe) group and the molecular electrostatic potential values are good parameters to assess the acidic properties of metallosilicates, as shown by their correlations to the reported experimental acidity.
ISSN:1011-372X
1572-879X
DOI:10.1023/A:1019047008150