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 thai the net charge on a MO4 (where M = Ti, Al, Ga, and Fe) group and the molecular electrostatic potential values arc good parameters to assess the acidic properties of metallosilicates, as shown by their correlations to the reported experimental acidity.
ASJC Scopus subject areas
- 化学 (全般)