期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 -, 期 -, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.202202621
关键词
ab initio calculations; aluminium distribution; NMR spectroscopy; water mobility; zeolites
资金
- European Union's Horizon 2020 research and innovation programme (consolidator ERC) [647755]
- Flemish Government
- Flemish Science Foundation (FWO) [G083318N]
- Austrian Science Fund (FWF) [ZeoDirect I 3680-N34]
- European Research Council (ERC) [834134]
- FWO [V401721N]
- Hercules Foundation [AKUL/13/21]
- Flemish government, department EWI [AH.2016.134]
- Flemish Government [I001321N]
- National Science Foundation [DMR-1644779]
- State of Florida
- Fund for Scientific Research-Flanders (FWO)
- Flemish Government department EWI
- Ghent University
- European Research Council (ERC) [834134] Funding Source: European Research Council (ERC)
This study investigates the effect of hydration on the Al-27 NMR parameters of the ultracrystalline K,Na-compensated aluminosilicate JBW zeolite using experimental and computational techniques. It demonstrates that water and extraframework species have a direct impact on NMR fingerprints, and highlights the importance of NMR in characterising aluminium distribution in zeolites under operating conditions.
An important aspect within zeolite synthesis is to make fully tunable framework materials with controlled aluminium distribution. A major challenge in characterising these zeolites at operating conditions is the presence of water. In this work, we investigate the effect of hydration on the Al-27 NMR parameters of the ultracrystalline K,Na-compensated aluminosilicate JBW zeolite using experimental and computational techniques. The JBW framework, with Si/Al ratio of 1, is an ideal benchmark system as a stepping stone towards more complicated zeolites. The presence and mobility of water and extraframework species directly affect NMR fingerprints. Excellent agreement between theoretical and experimental spectra is obtained provided dynamic methods are employed with hydrated structural models. This work shows how NMR is instrumental in characterising aluminium distributions in zeolites at operating conditions.
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