LATTICE-RELAXATION OF ZEOLITES

被引：41

作者：

VANSANTEN, RA ^{[1
]}

DEMAN, AJM ^{[1
]}

JACOBS, WPJH ^{[1
]}

TEUNISSEN, EH ^{[1
]}

KRAMER, GJ ^{[1
]}

机构：

[1] KONINKLIJKE SHELL EXPTL PROD LAB,1003 AA AMSTERDAM,NETHERLANDS

来源：

CATALYSIS LETTERS | 1991年 / 9卷 / 3-4期

关键词：

CLUSTER CALCULATIONS FOR ZEOLITE STRUCTURES; FLEXIBLE ZEOLITE STRUCTURES; DEPROTONATION INDUCED RESTRUCTURING OF ZEOLITES;

D O I：

10.1007/BF00773185

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：

Quantum-chemical cluster calculations as well as solid-state chemical lattice-calculations indicate that zeolitic SiO2- and AlPO4-structures are flexible structures. The structures reflect the subtle balance of electrostatic and covalent interactions. The different electrostatic interactions lower the symmetry of layered AlPO4-structures compared to that of the corresponding SiO2-compounds. The result is a smaller zeolite-channel dimension for the AlPO4-structure compared to that of the corresponding SiO2-network. Deprotonation of the zeolite-lattice leads to large local changes in geometry that changes acidity compared to that predicted for a non-flexible lattice. Changes in lattice vibrational frequencies are consistent with the theoretically predicted relaxation of the zeolite-lattice.

引用

页码：273 / 286

页数：14

共 33 条

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