ON THE NATURE OF SUPERACTIVE CENTERS IN H-ZSM-5 ZEOLITES - QUANTUM CHEMICAL CALCULATIONS

A model of the superactive Fe-containing catalytic centers detected in thermally activated H-FeZSM-5 zeolites is proposed. With the help of the NDDO/MC quantum chemical calculations the extraordinary catalytic properties of these centers in oxidations by N2O molecules are explained. The calculations for some intermediates of the N2O decomposition have been performed and results are compared with previous experimental data. It is shown that N2O decomposition could not occur on the Al containing centers.