Theoretical study on the microstructures of hydrotalcite lamellae with Mg/Al ratio of two

被引：33

作者：

Pu, M ^{[1
]}

Zhang, BF ^{[1
]}

机构：

[1] Beijing Univ Chem Technol, Minist Educ Key Lab Sci & Technol Controllable Ch, Beijing 100029, Peoples R China

来源：

MATERIALS LETTERS | 2005年 / 59卷 / 27期

关键词：

hydrotalcite; lannella; electronic structures; molecular orbital; quantum chemistry;

D O I：

10.1016/j.matlet.2005.05.009

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The microstructures of lamellae of hydrotalcites with Mg/Al ratio of two are studied using quantum chemical method. A series of molecular cluster models of lamellae are established. The geometries of lamellae are computed by semiempirical molecular orbital methods (MNDO/d and PM3). The optimized cluster models show a hexagonal morphology. The Mg/Al ratio of lamella is found to be an alterable number and its limit is two when the lamella diameter becomes large. The molecular orbital calculations show that the edge and the center of lamellae are respectively easy to attract cations and accept anions, to form intercalated structure. (C) 2005 Elsevier B.V. All rights reserved.

引用

页码：3343 / 3347

页数：5

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