Issue 15, 2003
From the journal:

Physical Chemistry Chemical Physics

Coordination of alkali metal ions in ZSM-5: A combined quantum mechanics/interatomic potential function study†

Jan Kučeraa  and  Petr Nachtigall*a  

* Corresponding authors

a J. Heyrovský Institute of Physical Chemistry of the Academy of Sciences of the Czech Republic and Center for Complex Molecular Systems and Biomolecules, Dolejskova 3, 18223 Praha 8, Czech Republic

Abstract

The siting and coordination of alkali metal ions (Li+, Na+, and K+) in zeolite ZSM-5 were studied by a combined quantum mechanics/interatomic potential function method, which employed the B3LYP density functional and core–shell model potentials. New interaction parameters for Li+ and K+ ions with the zeolite were parameterized based on ab initio data. Several different sites of extra-framework M+ ions in the ZSM-5 were found and classified. Relative stabilities of particular sites depend (i) on the location of the framework Al atom and (ii) on the size of the alkali metal ion. The Li+ ion preferably occupies the sites on top of the six-membered ring on the channel wall while K+ ion preferably binds on the channel intersection.

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Article information

DOI
https://doi.org/10.1039/B304332K
Article type
Paper
Submitted
22 Apr 2003
Accepted
13 Jun 2003
First published
26 Jun 2003

Phys. Chem. Chem. Phys., 2003,5, 3311-3317

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Coordination of alkali metal ions in ZSM-5: A combined quantum mechanics/interatomic potential function study

J. Kučera and P. Nachtigall, Phys. Chem. Chem. Phys., 2003, 5, 3311 DOI: 10.1039/B304332K

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