Title
Combining the Monte Carlo technique with <tex>$^{29}SI$</tex> NMR spectroscopy : simulations of cation locations in zeolites with various Si/Al ratios
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Washington, D.C. ,
Subject
Chemistry
Source (journal)
The journal of physical chemistry : B : materials, surfaces, interfaces and biophysical. - Washington, D.C., 1997, currens
Volume/pages
105(2001) :38 , p. 9157-9161
ISSN
1089-5647
1520-5207
ISI
000171214200021
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
For the first time, the monovalent cation positions in a zeolite, i.e., mordenite, with increasing SI/Al ratios are calculated from combination of Monte Carlo techniques and Si-29 NMR spectroscopy. For each Si/Al ratio, a combination of solid-state Si-29 NMR and Monte Carlo simulations is used and leads to the proposal of a realistic structural model where the aluminum atoms are distributed among the four possible crystallographic sites. Then, the positions of the cations stabilizing the mordenite lattice are obtained by using Monte Carlo simulated annealing. The populations of the sites occupied by the cations and their variations with the Si/Al ratio predicted by the model are in very good agreement with those measured by thermally stimulated current spectroscopy on Na-mordenites.
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