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

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

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. 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. (en)
Title	Coordination of Alkali Metal Ions in ZSM-5: A Combined Quantum Mechanics/Interatomic Potential Function Study. Coordination of Alkali Metal Ions in ZSM-5: A Combined Quantum Mechanics/Interatomic Potential Function Study. (en)
skos:prefLabel	Coordination of Alkali Metal Ions in ZSM-5: A Combined Quantum Mechanics/Interatomic Potential Function Study. Coordination of Alkali Metal Ions in ZSM-5: A Combined Quantum Mechanics/Interatomic Potential Function Study. (en)
skos:notation	RIV/61388955:_____/03:54030113!RIV/2004/AV0/A54004/N
http://linked.open.../vavai/riv/strany	3311;3317
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(LN00A032), Z(AV0Z4040901)
http://linked.open...iv/cisloPeriodika	N/A
http://linked.open...vai/riv/dodaniDat	2004
http://linked.open...aciTvurceVysledku	Kučera, Jan Nachtigall, Petr
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	602249
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/03:54030113
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	alkali metal; ZSM-5; mechanics/interatomic (en)
http://linked.open.../riv/klicoveSlovo	alkali metal mechanics/interatomic ZSM-5
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[478CC3F3325F]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...vavai/riv/projekt	Structure and dynamics of complex molecular systems and biomolecules
http://linked.open...UplatneniVysledku	2003
http://linked.open...v/svazekPeriodika	5
http://linked.open...iv/tvurceVysledku	Kučera, Jan Nachtigall, Petr
http://linked.open...n/vavai/riv/zamer	Objasňování zákonitostí vztahů struktury a vlastností - zejména dynamiky a chemické reaktivity - látek a molekulárních systémů
issn	1463-9076
number of pages	7 (xsd:int)

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