About: 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     Goto   Sponge   NotDistinct   Permalink

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  • 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)
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)
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)
skos:notation
  • RIV/61389013:_____/09:00322907!RIV09-AV0-61389013
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(1ET400400413), P(IAA400400812), P(KAN100400702), Z(AV0Z40400503), Z(AV0Z40500505)
http://linked.open...iv/cisloPeriodika
  • 4
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 311991
http://linked.open...ai/riv/idVysledku
  • RIV/61389013:_____/09:00322907
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • zeolites; ab-initio calculation; MAS NMR (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [F17AD732F3B5]
http://linked.open...i/riv/nazevZdroje
  • Journal of Physical Chemistry C
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 113
http://linked.open...iv/tvurceVysledku
  • Dědeček, Jiří
  • Li, Chengbin
  • Sklenák, Štěpán
  • Wichterlová, Blanka
  • Brus, Jiří
  • Sauer, J.
  • Gábová, Vendula
  • Sierka, M.
http://linked.open...n/vavai/riv/zamer
issn
  • 1932-7447
number of pages
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