Insights into the Effects of Structure and Composition on the Activity and Selectivity of Zeolites Gained through the Application of Theoretical Methods

Experimental studies have revealed that the activity and selectivity of zeolite catalysts are closely related to the composition and structure of the zeolite. Recent work has also shown that the activity and selectivity for a given zeolite structure and Si/Al ratio can depend, as well, on the distribution of Al amongst different T sites. Since the composition and structure of active sites in zeolites are well defined, their chemical and physical properties can be described using first-principles theoretical methods. This talk will provide a brief summary of methods developed recently for obtaining accurate determinations of enthalpies and entropies of adsorption and activation, and show how these methods can be applied to developing insights into the effects of zeolites composition and pore size and shape on the thermodynamics of adsorption and the kinetics of zeolite catalyzed reaction. Examples will be drawn from the areas of alkane cracking, alkene oligomerization, and the reactions of glucose and its derivatives.