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Statements

Subject Item
n2:RIV%2F61388955%3A_____%2F03%3A54030113%21RIV%2F2004%2FAV0%2FA54004%2FN
rdf:type
skos:Concept n14:Vysledek
dcterms: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.
dcterms: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.
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.
skos:notation
RIV/61388955:_____/03:54030113!RIV/2004/AV0/A54004/N
n3:strany
3311;3317
n3:aktivita
n16:Z n16:P
n3:aktivity
P(LN00A032), Z(AV0Z4040901)
n3:cisloPeriodika
N/A
n3:dodaniDat
n9:2004
n3:domaciTvurceVysledku
n10:1747681 n10:7998562
n3:druhVysledku
n17:J
n3:duvernostUdaju
n15:S
n3:entitaPredkladatele
n8:predkladatel
n3:idSjednocenehoVysledku
602249
n3:idVysledku
RIV/61388955:_____/03:54030113
n3:jazykVysledku
n6:eng
n3:klicovaSlova
alkali metal; ZSM-5; mechanics/interatomic
n3:klicoveSlovo
n5:mechanics%2Finteratomic n5:alkali%20metal n5:ZSM-5
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[478CC3F3325F]
n3:nazevZdroje
Physical Chemistry Chemical Physics
n3:obor
n4:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
2
n3:pocetUcastnikuAkce
0
n3:pocetZahranicnichUcastnikuAkce
0
n3:projekt
n11:LN00A032
n3:rokUplatneniVysledku
n9:2003
n3:svazekPeriodika
5
n3:tvurceVysledku
Nachtigall, Petr Kučera, Jan
n3:zamer
n18:AV0Z4040901
s:issn
1463-9076
s:numberOfPages
7