Computational Chemistry in Zeolite Catalysis

Abstract

This chapter provides a brief introduction to computational chemistry in the context of zeolite research, emphasizing the capabilities and limitations of modern theoretical models for investigating their reactivity and chemical properties under operando conditions. A brief overview of the computational chemistry toolbox is given, followed by a discussion of state-of-the-art applications in zeolite chemistry and catalysis. This chapter also highlights the increasing impact of data-driven techniques, such as machine-learning potentials, in advancing computational methods in zeolite studies.