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| Description
| - Cluster models representing the alpha and beta vationic sites (B and G, respectively, according to the terminology introduced by Mortier) in Mg(II)-ferrierite have been optimized at DFT (Density Functional Theory) level of theory. Constrained geometry optimizations have been carried out considering all possible Al distributions obeying Loewensteins´s rule. It has been found that the stability of the cationic sites is strongly dependent on the Al distribution. Further, the calculations prove that, in agreement with the experimental observations of Dalconi et al., with small energy investment divalent metal vations coordinated to the alpha site may occupy off-center three-coordinated positions as well. The results obtained for zeolite ferrierite are interpret certain structural features of zeolite beta.
- Cluster models representing the alpha and beta vationic sites (B and G, respectively, according to the terminology introduced by Mortier) in Mg(II)-ferrierite have been optimized at DFT (Density Functional Theory) level of theory. Constrained geometry optimizations have been carried out considering all possible Al distributions obeying Loewensteins´s rule. It has been found that the stability of the cationic sites is strongly dependent on the Al distribution. Further, the calculations prove that, in agreement with the experimental observations of Dalconi et al., with small energy investment divalent metal vations coordinated to the alpha site may occupy off-center three-coordinated positions as well. The results obtained for zeolite ferrierite are interpret certain structural features of zeolite beta. (en)
- Klastrové modely representujícící alfa a beta kationtová centra (B a G, resp., podle terminologie zavedené Mortierem) v Mg-ferrieritu byla optimalizována na úrovni DFT (density Functional Theory) teoretických výpočtů. Optimalizace geometrie byla prováděna pro všechny možné distribuce Al nevylučující Loewenstenovo pravidlo. Byla ajištěno, že stabilita kationtového centra silně závisí na distribuci Al. Dále, výpočty prokázaly, ve shodě s experimentálními pozorováními Dalconiho a spolupracovníků, že s dodáním malé hodnoty energie divalentní kationty koordinované k ? centru mohou být taktéž tri-koordinovány nad centrem kruhu. Tyto výsledky získané pro zeolit ferrieritové struktury mohou být využity pro interpretaci některých strukturních parametrů zeolitu struktury beta. (cs)
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| Title
| - Theoretical Study on the Stability and Geometry of the alpha and beta Cationic Sites in Mg(II)-Ferrierite
- Theoretical Study on the Stability and Geometry of the alpha and beta Cationic Sites in Mg(II)-Ferrierite (en)
- Teoretická studie stability a geometrie alfa a beta kationtových center v Mg(II)-ferrieritu (cs)
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| skos:prefLabel
| - Theoretical Study on the Stability and Geometry of the alpha and beta Cationic Sites in Mg(II)-Ferrierite
- Theoretical Study on the Stability and Geometry of the alpha and beta Cationic Sites in Mg(II)-Ferrierite (en)
- Teoretická studie stability a geometrie alfa a beta kationtových center v Mg(II)-ferrieritu (cs)
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| skos:notation
| - RIV/61388955:_____/01:00000007!RIV/2005/AV0/A54005/N
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| http://linked.open.../vavai/riv/strany
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
| - P(GP203/01/P033), Z(AV0Z4040901)
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/61388955:_____/01:00000007
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - theoretical study; Mg(II)-ferrierite; zeolites (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...v/mistoKonaniAkce
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| http://linked.open...i/riv/mistoVydani
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| http://linked.open...i/riv/nazevZdroje
| - Zeolites and Mesoporous Materials at Davon of the 21th Century
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| http://linked.open...in/vavai/riv/obor
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| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
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| http://linked.open...vavai/riv/projekt
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| http://linked.open...UplatneniVysledku
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| http://linked.open...iv/tvurceVysledku
| - Sobalík, Zdeněk
- Wichterlová, Blanka
- Šponer, Judit Erika
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| http://linked.open...vavai/riv/typAkce
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| http://linked.open.../riv/zahajeniAkce
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| http://linked.open...n/vavai/riv/zamer
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| number of pages
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| http://purl.org/ne...btex#hasPublisher
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