Computational study on 119Sn NMR for Sn-β Zeolites

Zihan Zhang

doi:10.1117/12.3032274

19 June 2024 Computational study on ¹¹⁹Sn NMR for Sn-β zeolites

Zihan Zhang

Proceedings Volume 13172, Ninth International Symposium on Energy Science and Chemical Engineering (ISESCE 2024) ; 131720K (2024) https://doi.org/10.1117/12.3032274
Event: 9th International Symposium on Energy Science and Chemical Engineering, 2024, Nanjing, China

Abstract

Tin-silicate zeolites represent a significant class of Lewis acid, garnering widespread attention for their excellent catalytic properties. Sn-β zeolites not only exhibit the catalytic oxidation of tin element but also possess the shape-selective function and robust stability inherent to molecular sieves. Recently, the structures of active sites in Sn-β zeolites are predominantly determined using solid-state NMR techniques, which entail a substantial analytical workload. Herein, we employed Density Functional Theory (DFT) method for the establishment models for T1- and T6-type Sn sites in Sn-β zeolites and predicted their ¹¹⁹Sn NMR informatics. The findings demonstrated that when the ONIOM computational method is applied, the prediction results of layered model of Sn-β structural information align fundamentally with the trends reported in the literature for ¹¹⁹Sn NMR characterizations.

(2024) Published by SPIE. Downloading of the abstract is permitted for personal use only.

Citation Download Citation

Zihan Zhang "Computational study on ¹¹⁹Sn NMR for Sn-β zeolites", Proc. SPIE 13172, Ninth International Symposium on Energy Science and Chemical Engineering (ISESCE 2024) , 131720K (19 June 2024); https://doi.org/10.1117/12.3032274

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