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NMR Crystallography of Monovalent Cations in Inorganic Matrices: Na+ Siting and the Local Structure of Na+ Sites in Ferrierites
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SYSNO ASEP 0559118 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title NMR Crystallography of Monovalent Cations in Inorganic Matrices: Na+ Siting and the Local Structure of Na+ Sites in Ferrierites Author(s) Klein, Petr (UFCH-W) RID, ORCID
Dědeček, Jiří (UFCH-W) RID, ORCID
Thomas, Haunani M. (UFCH-W)
Whittleton, Sarah R. (UFCH-W)
Klimeš, Jiří (UFCH-W)
Brus, Jiří (UMCH-V) RID, ORCID
Kobera, Libor (UMCH-V) RID, ORCID
Bryce, D. L. (CA)
Sklenák, Štěpán (UFCH-W) RID, ORCID, SAISource Title Journal of Physical Chemistry C. - : American Chemical Society - ISSN 1932-7447
Roč. 126, č. 26 (2022), s. 10686-10702Number of pages 17 s. Language eng - English Country US - United States Keywords NMR crystallography ; cations ; chemical structure Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry Subject RIV - cooperation Institute of Macromolecular Chemistry - Physical ; Theoretical Chemistry R&D Projects GA19-05259S GA ČR - Czech Science Foundation (CSF) Research Infrastructure e-INFRA CZ - 90140 - CESNET, zájmové sdružení právnických osob Method of publishing Limited access Institutional support UFCH-W - RVO:61388955 ; UMCH-V - RVO:61389013 UT WOS 000820053900001 EID SCOPUS 85134482696 DOI 10.1021/acs.jpcc.2c02496 Annotation 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2023 Electronic address https://hdl.handle.net/11104/0332541
Number of the records: 1