Topics in Catalysis | 2021
The Role of Zeolite Framework in Zeolite Stability and Catalysis from Recent Atomic Simulation
Abstract
Zeolite is a class of microporous crystalline materials widely used in heterogeneous catalysis. Over the past decades, theoretical simulations, particularly those based on first principles calculations, have advanced significantly the understandings on zeolite, from structure to adsorption kinetics and to catalytic reactivity. The machine learning (ML) methods developed in recent years further boost the ability of theory for unraveling the interplay between the synthetic conditions and the zeolite structure and functionality. This short review overviews the theoretical insights into the role of zeolite framework in zeolite stability and catalysis revealed from atomic simulation in recent years. We will mainly focus on two key aspects: (i) the theory on zeolite stability, including the templating effect of structure directing agents and the zeolite bonding pattern analysis; (ii) the confinement effect of zeolite pores that affects the catalytic conversion of molecules in zeolite. The future directions of theoretical simulation are also discussed.