Recent advances in understanding the structure and reactivity of clays using electronic structure calculations

被引：79

作者：

Boulet, P.

Greenwell, H. C.

Stackhouse, S.

Coveney, P. V.

机构：

[1] Univ Aix Marseille 1, MADIREL, F-13395 Marseille, France

[2] Ctr Appl Marine Sci, Marine Sci LAbs Menai Bridge, Anglesey LL59 5AB, Wales

[3] UCL, Dept Earth Sci, London WC1E 6BT, England

[4] UCL, Dept Chem, Ctr Computat Sci, London WC1H 0AJ, England

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2006年 / 762卷 / 1-3期

基金：

英国工程与自然科学研究理事会;

关键词：

clays; ab initio calculations; structure-property relationships;

D O I：

10.1016/j.theochem.2005.10.028

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：

Clays are layer-type aluminosilicate minerals. Being similar in chemistry to zeolites, they are often used as solid acid catalysts and sorbents, but have found a range of other applications, in particular, as a component of hybrid materials. In this article, we review the electronic structure computer simulation studies of clays to date, focusing in on important case studies. It is shown how ab initio calculations are able to aid the interpretation of experimental observation and the relationships between the structure and property of clays are highlighted. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：33 / 48

页数：16

共 134 条

[111] MOLECULAR-MODELS IN ABINITIO STUDIES OF SOLIDS AND SURFACES - FROM IONIC-CRYSTALS AND SEMICONDUCTORS TO CATALYSTS [J].