Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 126, Issue 26, Pages 10686-10702Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.2c02496
Keywords
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Funding
- Grant Agency of the Czech Republic [19-05259S, RVO:61388955, RVO:61389013]
- Czech Academy of Sciences (Strategy AV21 - Program Molecules and Materials for Life)
- Ministry of Education, Youth and Sports of the Czech Republic through the e-INFRA CZ [90140]
- NSERC
- consortium of Canadian Universities
- the National Research Council Canada
- Bruker BioSpin
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In this study, the siting and local structure of Na+ cations in Si-rich ferrierite zeolites were investigated using NMR spectroscopy and DFT. The results showed that the occupation of Na+ cationic sites is not determined by their relative energies, but by the kinetics of Na+ ion-exchange. Additionally, NMR spectroscopy alone can determine the ring forming the Na+ site, but cannot determine which T site is occupied by Al in that ring.
Zeolites are crystalline microporous aluminosilicates of paramount importance. The siting of cations balancing the negative charge of framework Al affects the catalytic and sorption properties of cation-exchanged zeolites. The siting of Na+ cations in dehydrated Si-rich ferrierite zeolites is investigated by Na-23 (ultra)-high-field (MQ)MAS NMR spectroscopy together with DFT to obtain the Na+ siting and the local structure of nine Na+ cationic sites formed by two 6-rings and two 8-rings having one Al atom located in different framework T sites. The occupation of the Na+ cationic sites is not controlled by their relative energies but by the kinetics of the Na+ ion-exchange. Na-23 solid-state NMR spectroscopy alone can determine the ring forming the Na+ site but not which T site is occupied by Al in that ring. The developed methodology represents a highly promising tool for the analysis of the Na+ arrangements in zeolites and other crystalline matrices.
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