Clinoptilolite–heulandite polymorphism: structural features from computer simulation

文献情報

出版日 2000-03-31

DOI 10.1039/A909671J

インパクトファクター 3.676

著者

A. Rabdel Ruiz-Salvador, Ariel Gómez, Dewi W. Lewis, C. Richard A. Catlow, L. Marleny Rodríguez-Albelo, Luis Montero, Gerardo Rodríguez-Fuentes

原文を見る

要旨

Static lattice computer modelling techniques are applied to investigate the framework and extra-framework cation distribution in clinoptilolite/heulandite zeolitic materials. The results emphasise the close coupling between the framework Al distribution and the location of the extra-framework cations. In the majority of the polymorphs, Al is predicted to be preferentially localised at the T2 and T3 crystallographic sites. Extra-framework cation distributions are often controlled by a strong driving force for the location of Ca2+ close to Al-rich regions. Cation–cation repulsion also play a substantial role in controlling the position of extra-framework cations. We find significant differences in both the distribution of Al in the framework and in the location and distribution of the extra-framework cations depending on the exact composition of the heulandite-structured material considered.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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