Issue 1, 2004
From the journal:

Physical Chemistry Chemical Physics

Theoretical prediction of low-frequency vibrations of extra-framework cations in mordenite zeolites

G. Maurin,†*a   R. G. Bell,a   S. Devautour,b   F. Hennb  and  J. C. Giuntinib  

* Corresponding authors

a The Davy Faraday Research Laboratory, Royal Institution of Great Britain, 21 Albemarle Street, London, UK

b Laboratoire de Physicochimie de la Matière Condensée UMR CNRS 5627, Université Montpellier II, Pl. E. Bataillon, 34095 Montpellier cedex 05, France

Abstract

Molecular dynamics simulations, using classical potential models to represent the cation-framework interactions, were performed in order to predict the low frequency region of vibrational spectra for mordenite zeolites. The position and the shape of the bands assigned to the cation vibrations have been studied as a function of the nature of the extra-framework charge balancing cations (alkali, alkaline earth) and of the Si/Al ratio characterizing the zeolite framework. The critical role of the forcefield is also demonstrated by computing the low frequency spectra using two different forcefields which include the flexibility of the host framework.

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Article information

DOI
https://doi.org/10.1039/B311655G
Article type
Paper
Submitted
22 Sep 2003
Accepted
10 Nov 2003
First published
26 Nov 2003

Phys. Chem. Chem. Phys., 2004,6, 182-187

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Theoretical prediction of low-frequency vibrations of extra-framework cations in mordenite zeolites

G. Maurin, R. G. Bell, S. Devautour, F. Henn and J. C. Giuntini, Phys. Chem. Chem. Phys., 2004, 6, 182 DOI: 10.1039/B311655G

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