Computational study on 119Sn NMR for Sn-β Zeolites

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.