ISSN:
1572-879X
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract 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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1019047008150
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