Coordination of Alkali Metal Ions in ZSM-5: A Combined Quantum Mechanics/Interatomic Potential Function Study.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F03%3A54030113" target="_blank" >RIV/61388955:_____/03:54030113 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Coordination of Alkali Metal Ions in ZSM-5: A Combined Quantum Mechanics/Interatomic Potential Function Study.

Original language description

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.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/LN00A032" target="_blank" >LN00A032: Structure and dynamics of complex molecular systems and biomolecules</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2003

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Volume of the periodical

5

Issue of the periodical within the volume

N/A

Country of publishing house

GB - UNITED KINGDOM

Number of pages

7

Pages from-to

3311-3317

UT code for WoS article

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EID of the result in the Scopus database

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