NMR Crystallography of Monovalent Cations in Inorganic Matrices: Na+ Siting and the Local Structure of Na+ Sites in Ferrierites

0559118 - ÚFCH JH 2023 RIV US eng J - Journal Article
Klein, Petr - Dědeček, Jiří - Thomas, Haunani M. - Whittleton, Sarah R. - Klimeš, Jiří - Brus, Jiří - Kobera, Libor - Bryce, D. L. - Sklenák, Štěpán
NMR Crystallography of Monovalent Cations in Inorganic Matrices: Na+ Siting and the Local Structure of Na+ Sites in Ferrierites.
Journal of Physical Chemistry C. Roč. 126, č. 26 (2022), s. 10686-10702. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA ČR(CZ) GA19-05259S
Grant - others:AV ČR(CZ) StrategieAV21/10
Program: StrategieAV
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388955 ; RVO:61389013
Keywords : NMR crystallography * cations * chemical structure
OECD category: Physical chemistry; Physical chemistry (UMCH-V)
Impact factor: 3.7, year: 2022
Method of publishing: Limited access

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.
Permanent Link: https://hdl.handle.net/11104/0332541