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.
- Density functional theory (DFT) calculations
- Molecular dynamics (MD)
- Molecular electrostatic potential (MEP)
- ZSM-5 structure
ASJC Scopus subject areas