DFT Analysis of the Hydrothermal Stability and Lewis Acidity of Metal-Substituted Zeolites

摘要

Metal-substituted zeolites have been proven to be effective catalysts for various important reactions involving molecules derived from biomass. These catalysts are unique because they exhibit excellent selectivities at mild conditions. This study aims at obtaining a fundamental understanding on the relationship between structure and catalytic properties of metal-substituted zeolites. We are using density functional theory calculations to analyze the substitution of different metals in the Zeolite-Beta, such as Sn-BEA and Ge-BEC. We have characterized the systems with the LUMO energies, the hardness and the NBO charges. We have also studied the interaction of Sn-BEA, Ge-BEC and the unsubstituted BEC with water in order to determine their hydrothermal stability.