Placement of cations in NaX faujasite-type zeolite using (N,V,T) Monte Carlo simulations

The cation distribution in dehydrated NaX was predicted using appropriate interatomic potentials and (N,V,T) simulations, considering the cations as 'guest' particles and the framework as a 'host'; the simulations not only yield the expected different types of sites, but also hig...

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Bibliographic Details
Published in:Chemical communications (Cambridge, England) England), 2001-11 (21), p.2200-2201
Main Authors: Mellot-Draznieks, C, Buttefey, S, Boutin, A, Fuchs, A H
Format: Article
Language:English
Online Access:Get full text
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Summary:The cation distribution in dehydrated NaX was predicted using appropriate interatomic potentials and (N,V,T) simulations, considering the cations as 'guest' particles and the framework as a 'host'; the simulations not only yield the expected different types of sites, but also highlight the cooperative placement of supercage cations which results essentially from electrostatic interactions between the cations.
ISSN:1359-7345
DOI:10.1039/b103808g