QUANTUM-CHEMICAL TREATMENT OF ACTIVE-SITES IN ZEOLITES

A short review on the quantum chemical study of the Bronsted and Lewis acid sites (BAS and LAS) is presented. Various factors that strongly influence the power of BAS in zeolites are considered. Different possi ble ways of LAS formation in zeolites are discussed. The probable mech anism of selective oxidation in FeHZSM-5 is considered and the resulti ng active site structure is calculated ab initio. The initial step of hydrogen peroxide activation in Ti-silicalite is studied and the scale of the energy of structural deformation to proceed during the reactio n is evaluated.