Theoretical study of the structure and properties of Na-MOR and H-MOR zeolite models

被引：0
|
作者：
Dominguez-Soria, V. D. [1 ]
Calaminici, P. [1 ]
Goursot, A.
机构：
[1] CINVESTAV, Dept Quim, Ave Inst Politecn Nacl 2508,AP 14-740, Mexico City 07000, DF, Mexico
来源：
ZEOLITES AND RELATED MATERIALS: TRENDS, TARGETS AND CHALLENGES, PROCEEDINGS OF THE 4TH INTERNATIONAL FEZA CONFERENCE | 2008年 / 174卷
关键词：
Modeling; DFT; confinement; zeolites;
D O I：
暂无
中图分类号：
O69 [应用化学];
学科分类号：
081704 ;
摘要：
Large cluster models of Na- and H-mordenite zeolites (MOR) have been used to analyze the structural and energetic properties of these zeolites, in particular the effect of the Aluminum site on the framework - cation binding energies. The most populated T3, T4 and T1 Al sites have been investigated. The calculations were performed within the framework of Density Functional Theory (DFT), using both the local (LDA) and the generalized gradient approximation (GGA) and all-electron basis sets. The properties are compared with experiment.
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页码：717 / 720
页数：4
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