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| Description
| - The Al siting in the silicon rich ZSM-22 and Theta-1 zeolites of the TON structure was investigated analyzing already published Al-27 3Q MAS NMR experimental data using QM/MM calculations. The results of our computations show that Al atoms can be located in 6 framework T positions because the two eightfold sites ( T1 and T2) split into four fourfold T sites after an Al/Si substitution. The observed resonance at 55.5 ppm corresponds to the T4 site which is predominantly occupied by Al. This site is not located on the surface of the TON ten-membered ring channel and thus the protonic sites related with the majority of Al atoms in the TON structure exhibit a significantly limited reaction space. The Al-27 NMR signals centered at 57.6 and 58.7 ppm correspond to either the T2 and T3 sites, respectively, or only to T2. The T2 and T3 sites accommodate some 40% and up to 10%, respectively, of Al while the T1 site is unoccupied by Al.
- The Al siting in the silicon rich ZSM-22 and Theta-1 zeolites of the TON structure was investigated analyzing already published Al-27 3Q MAS NMR experimental data using QM/MM calculations. The results of our computations show that Al atoms can be located in 6 framework T positions because the two eightfold sites ( T1 and T2) split into four fourfold T sites after an Al/Si substitution. The observed resonance at 55.5 ppm corresponds to the T4 site which is predominantly occupied by Al. This site is not located on the surface of the TON ten-membered ring channel and thus the protonic sites related with the majority of Al atoms in the TON structure exhibit a significantly limited reaction space. The Al-27 NMR signals centered at 57.6 and 58.7 ppm correspond to either the T2 and T3 sites, respectively, or only to T2. The T2 and T3 sites accommodate some 40% and up to 10%, respectively, of Al while the T1 site is unoccupied by Al. (en)
- Obsazení T poloh hliníkem v ZSM-22 a Theta-1 zeolitech TON struktury bylo vyšetřováno analyzováním již publikovaných 27Al 3Q MAS NMR experimentálních dat užívaje QM/MM výpočty. Výsledky našich výpočtů ukazují, že Al atomy mohou být lokalizovány v 6 skeletálních T pozicích, protože osminásobná T místa (T1 and T2) se rozdělí do dvou čtyřnásobných míst po Al/Si substituci. Pozorované resonance na 55.5 ppm odpovídá T4 místu, které je převážně obsazené hliníkem. Tato pozice není lokalizována na povrchu TON 10-členného kanálu, a proto protonická místa příslušející většině Al atomu v TON struktuře projevují podstatně omezený reakční prostor. 27Al NMR signály středované na 57.6 and 58.7 ppm odpovídají buď T2 a T3 místům či pouze T2 místu. T2 a T3 místa akumulují okolo 40% a do 10% hliníku, zatímco T1 místa nejsou obsazena Al. (cs)
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| Title
| - Aluminum siting in the ZSM-22 and theta-1 zeolites revisited: A QM/MM study
- Obsazeni T poloh hlinikem v ZSM-22 a Theta-1 zeolitech znovu zkoumane. QM/MM studie (cs)
- Aluminum siting in the ZSM-22 and theta-1 zeolites revisited: A QM/MM study (en)
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| skos:prefLabel
| - Aluminum siting in the ZSM-22 and theta-1 zeolites revisited: A QM/MM study
- Obsazeni T poloh hlinikem v ZSM-22 a Theta-1 zeolitech znovu zkoumane. QM/MM studie (cs)
- Aluminum siting in the ZSM-22 and theta-1 zeolites revisited: A QM/MM study (en)
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| skos:notation
| - RIV/61388955:_____/08:00315490!RIV09-AV0-61388955
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
| - P(GA203/06/1449), Z(AV0Z40400503)
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| http://linked.open...iv/cisloPeriodika
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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:_____/08:00315490
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| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - QM/MM study; ZSM-22 zeolites; theta-1 zeolites (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
| - Collection of Czechoslovak Chemical Communications
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| http://linked.open...in/vavai/riv/obor
| |
| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
| |
| http://linked.open...vavai/riv/projekt
| |
| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
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| http://linked.open...iv/tvurceVysledku
| - Dědeček, Jiří
- Gao, Fei
- Li, Chengbin
- Sklenák, Štěpán
- Wichterlová, Blanka
- Sauer, J.
- Boekfa, Bundet
- Jansang, Bavornpon
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| http://linked.open...ain/vavai/riv/wos
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| http://linked.open...n/vavai/riv/zamer
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| issn
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| number of pages
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