Water–active site interactions in zeolites and their relevance in catalysis

Zeolites are one of the most successful catalyst materials of the 20th century and are anticipated to be crucial in the coming decades to transition towards a more sustainable and circular society. Traditional zeolite-based catalytic processes, such as hydrocarbon cracking and transalkylation involving fossil-based resources, are usually performed in the absence of water. With the development of renewable processes based on agricultural and municipal waste, oxygen-rich molecules must be converted, which involves the presence of water. Hence, the impact of water on zeolite-based catalytic performance becomes crucial. In this review, we discuss the current understanding of the role of water during zeolite catalysis and provide insights into mechanistic aspects of water–zeolite interactions. Special attention is paid to molecular modeling approaches. A synergy between experimental and theoretical approaches represents another major challenge in modern catalysis science as it provides routes towards the design of novel and more stable zeolite catalysts.