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rdf:type
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Description
| - Efekt přítomnosti Al-O-Si-O-Al a Al-O-Si-O-Si-O-Al sekvencí v ZSM-5 zeolitovém skeletu na lokální geometrii AlO4- tetrahedru a 27Al NMR parametry byl vyšetřován za použití 27Al 3Q MAS NMR spektroskopie a DFT/MM výpočtu. Přítomnost Al atomů jako %22next-nearest%22 (Al-O-Si-O-Al) a %22next-next-nearest%22 (Al-O-Si-O-Si-O-Al) soused může signifikantně ovlivnit obojí lokální geometrii AlO4- tetrahedronu a též 27Al NMR isotropický chemický shift (do 4 ppm). Neexistuje systematický příspěvek Al v Al-O-Si-O-Al ci Al-O-(Si-O)(2)-Al sekvencích k 27Al isotropickému chemickému posunu, a dokonce i směr změny nemůže být předpovězen bez explicitního DFT výpočtu. (cs)
- The effect of the presence of Al-O-Si-O-Al and Al-O-Si-O-Si-O-Al sequences in the ZSM-5 zeolite framework on the local geometry of AlO4- tetrahedra and the Al-27 NMR parameters was investigated employing Al-27 3Q MAS NMR spectroscopy and DFT/MM calculations. The presence of an At atom as a next-nearest (Al-O-Si-O-Al) and next-next-nearest (Al-O-Si-O-Si-O-Al) neighbor can significantly affect both the local geometry of AlO4- tetrahedra as well as Al-27 NMR isotropic chemical shift (up to 4 ppm). There is no systematic contribution of Al in Al-O-Si-O-Al or Al-O-(Si-O)(2)-Al chains to the Al-27 isotropic chemical shift, and not even the direction can be predicted without explicit DFT calculations.
- The effect of the presence of Al-O-Si-O-Al and Al-O-Si-O-Si-O-Al sequences in the ZSM-5 zeolite framework on the local geometry of AlO4- tetrahedra and the Al-27 NMR parameters was investigated employing Al-27 3Q MAS NMR spectroscopy and DFT/MM calculations. The presence of an At atom as a next-nearest (Al-O-Si-O-Al) and next-next-nearest (Al-O-Si-O-Si-O-Al) neighbor can significantly affect both the local geometry of AlO4- tetrahedra as well as Al-27 NMR isotropic chemical shift (up to 4 ppm). There is no systematic contribution of Al in Al-O-Si-O-Al or Al-O-(Si-O)(2)-Al chains to the Al-27 isotropic chemical shift, and not even the direction can be predicted without explicit DFT calculations. (en)
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Title
| - Effect of Al-Si-Al and Al-Si-Si-Al Pairs in the ZSM-5 Zeolite Framework on the Al-27 NMR Spectra. A Combined High-Resolution Al-27 NMR and DFT/MM Study
- Efekt přítomnosti Al-O-Si-O-Al a Al-O-Si-O-Si-O-Al sekvencí v ZSM-5 zeolitovém skeletu na lokální geometrii AlO4- tetrahedru a 27Al NMR parametry byl vyšetřován za použití 27Al 3Q MAS NMR spektroskopie a DFT/MM výpočtu (cs)
- Effect of Al-Si-Al and Al-Si-Si-Al Pairs in the ZSM-5 Zeolite Framework on the Al-27 NMR Spectra. A Combined High-Resolution Al-27 NMR and DFT/MM Study (en)
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skos:prefLabel
| - Effect of Al-Si-Al and Al-Si-Si-Al Pairs in the ZSM-5 Zeolite Framework on the Al-27 NMR Spectra. A Combined High-Resolution Al-27 NMR and DFT/MM Study
- Efekt přítomnosti Al-O-Si-O-Al a Al-O-Si-O-Si-O-Al sekvencí v ZSM-5 zeolitovém skeletu na lokální geometrii AlO4- tetrahedru a 27Al NMR parametry byl vyšetřován za použití 27Al 3Q MAS NMR spektroskopie a DFT/MM výpočtu (cs)
- Effect of Al-Si-Al and Al-Si-Si-Al Pairs in the ZSM-5 Zeolite Framework on the Al-27 NMR Spectra. A Combined High-Resolution Al-27 NMR and DFT/MM Study (en)
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skos:notation
| - RIV/61389013:_____/09:00322907!RIV09-AV0-61389013
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - P(1ET400400413), P(IAA400400812), P(KAN100400702), Z(AV0Z40400503), Z(AV0Z40500505)
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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/61389013:_____/09:00322907
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - zeolites; ab-initio calculation; MAS NMR (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Journal of Physical Chemistry C
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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...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Dědeček, Jiří
- Li, Chengbin
- Sklenák, Štěpán
- Wichterlová, Blanka
- Brus, Jiří
- Sauer, J.
- Gábová, Vendula
- Sierka, M.
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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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