Insights into Adsorbate-Induced Dynamic Structures and Catalytic Microenvironments of Zeolite Acid Sites via Solid-State NMR

Zeolites are essential solid acid catalysts whose catalytic performance is determined by the nature of their acid sites. Conventionally, these sites are viewed as static, predetermined structural motifs, characterized by metrics such as acid type (Brønsted/Lewis), strength, and spatial distribution within a rigid framework. Emerging insights, however, reveal that acid sites are dynamic and adaptive entities. Their local structure and chemical properties can be continuously reshaped by guest molecules, particularly in working catalysts where pores are occupied by reactants, intermediates, and products. This adsorbate-induced structural reconfiguration governs key steps in catalysis, including reactant adsorption and activation, intermediate stabilization, and thus ultimate activity and selectivity. Solid-state nuclear magnetic resonance (SSNMR) spectroscopy stands out as a unique and powerful technique for resolving these dynamic processes by translating subtle host-guest interactions into atomic-scale observables. This Perspective highlights recent SSNMR advances that uncover dynamic coordination states, map adaptive catalytic microenvironments, and establish direct correlations between these dynamic features and catalytic performance. These insights are reshaping fundamental understanding in zeolite chemistry and opening new avenues for the rational design of zeolite catalysts. We conclude by outlining key challenges and future opportunities for SSNMR in advancing the molecular-level understanding and optimization of catalysts under realistic reaction conditions.