Application of density functional hybrid methods to cluster models of zeolites

摘要

In this contribution, we investigate the structures and acidities of representative zeolite lattice cutouts, which are known to be key structures in the description of zeolites. Density functional hybrid methods (DFH) were applied based on Becke's three parameter approach with different basis sets. The aim of this study is to show that hybrid methods are also valuable tools for the description of zeolitic properties. The dependence of the basis set on the accuracy of the results is presented.