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.
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Oumi, Y., Yamadaya, M., Kanougi, T. et al. The structure and electronic characteristics of metallosilicates with ZSM-5 structure. Catalysis Letters 45, 21–26 (1997). https://doi.org/10.1023/A:1019047008150
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DOI: https://doi.org/10.1023/A:1019047008150