Revealing the Specific Spatial Confinement in 8‐membered Ring Cage‐type Molecular Sieves via Solid‐state NMR and Theoretical Calculations

Abstract Spatial confinement plays a significant role in selective adsorption and catalysis of molecular sieves. In this work, the adsorption behaviors of methanol in 8‐membered ring cage‐type molecular sieves DNL‐6 and SAPO‐42 were investigated by 13 C solid‐state NMR (ssNMR) and density functional theory (DFT) calculations. Confinement‐induced spatial orientation of guest molecules in molecular sieves was revealed with considering both confined space and active centers. Confined space of double 8‐membered rings (D8R) in DNL‐6 favors the adsorption of methanol, accompanied by the methyl groups orientating to D8R space and the hydroxyl groups of methanol anchored by Brønsted acid site (BAS).