0181686 - UFCH-W 20030113 RIV GB eng J - Journal Article
Kučera, Jan - Nachtigall, Petr
Coordination of Alkali Metal Ions in ZSM-5: A Combined Quantum Mechanics/Interatomic Potential Function Study.
Physical Chemistry Chemical Physics. Roč. 5, - (2003), s. 3311-3317. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4040901
Keywords : alkali metal * ZSM-5 * mechanics/interatomic
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.959, year: 2003

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.
Permanent Link: http://hdl.handle.net/11104/0078220