Lewis Acid Catalysis by Zeolites

This chapter discusses recent developments in theory of Lewis acid zeolite catalysis. Special focus is laid on the role of active site cooperativity and synergistic effects as well as molecular recognition and confinement effects inside zeolite micropores on the reaction mechanisms and catalytic performance. With a selection of recent representative examples from our group, we illustrate the utility of modern computational techniques to reveal fundamental aspects of catalytic phenomena in zeolite micropores, which are not directly accessible to experimental techniques. The role of quantum chemical calculations in revealing the nature of the intrazeolite catalytic active sites is highlighted. Emphasis is placed on the necessity of utilizing realistic zeolite models accounting for the complexity of the intrazeolite reactive site environment.