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

被引：9

作者：

Oumi, Y

Yamadaya, M

Kanougi, T

Kubo, M

Stirling, A

Vetrivel, R

Broclawik, E

Miyamoto, A

机构：

来源：

CATALYSIS LETTERS | 1997年 / 45卷 / 1-2期

关键词：

ZSM-5; structure; metallosilicates; molecular dynamics (MD); density functional theory (DFT) calculations; molecular electrostatic potential (MEP);

D O I：

10.1023/A:1019047008150

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：21 / 26

页数：6

共 32 条

[1] ABINITIO QUANTUM CHEMICAL CALCULATIONS OF ALUMINUM SUBSTITUTION IN ZEOLITE ZSM-5 [J].