Recent Advances and Challenges in Modeling Catalytic Reactions in Zeolites

Abstract Molecular modeling provides atomistic details of the reaction mechanism which is essential to understand the process and structure–activity relationship as well as aids in designing the catalysts. Zeolites are an important class of crystalline, porous materials extensively used in industry as catalysts, adsorbent, ion‐exchange, gas adsorption, and separation. However, modeling catalytic reactions in zeolites is challenging due to their large size. Further, the timescale associated with chemical transformations often exceed the limits of conventional molecular dynamics simulations. A plethora of methods involving quantum chemical calculations are usually employed to model chemical reactions in zeolites, however, each method has its advantage and limitations. In this review, we present some of the widely employed computational methods as well as recently developed methods to model catalytic reactions in zeolites.