AN EXAMINATION OF THE ELECTROSTATIC POTENTIAL OF SILICALITE USING PERIODIC HARTREE-FOCK THEORY

被引：83

作者：

WHITE, JC ^{[1
]}

HESS, AC ^{[1
]}

机构：

[1] PACIFIC NW LAB, RICHLAND, WA 99352 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 34期

关键词：

D O I：

10.1021/j100136a009

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：

ZSM-5 is a widely used industrial catalyst. Its siliceous analog, silicalite, is a molecular sieve with unique hydrophobic properties. To begin to understand the properties of this zeolite and to provide a base line for the study of aluminated forms, we have carried out a periodic Hartree-Fock (PHF) calculation on silicalite. The position of molecules in the lattice has been speculated for many years. From three-dimensional plots of the PHF electrostatic potential, we postulate that the most favorable position of intercalated species is near the intersection of the 10-ring channels.

引用

页码：8703 / 8706

页数：4

共 22 条

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