Development and Design of New Heat-resistant Zeolite

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Zeolite are industrially important catalysts because of their applications to cracking, hydrocarbon isomerization, alkylation, and meethanol-to-gasoline processing etc. However, many zeolites catalysts with high activity and high selectivity have not been commercialized because of their lack of heat-resistance and water-resistance. Since it is not easy to clarify the deactivation process of zeolite catalysts experimentally, theoretical methods are desirable in addition to elaborate experimental work. In this investigation we studied the deactivation process of zeolite catalysts by using experimental technique and theoretical method. Particularly we investigated in detail : (1) the dealumination mechanism of zeolite by high-resolution transmission electron microscopy (HRTEM), (2) the mechanism of crystal growth, (3) reproducing the thermal destruction of zeolites molecular dynamics (MD) and computer graphics, (4) the deactivation process by water by density functional (DF) methods. As results, it was clarified that : (1) detailed information of the dealumination mechanism of zeolite can be obtained, (2) the possibilities of the design of new novel zeolites, (3) the heat-resistance of new novel zeolites by MD method can be predicted, and (4) the order of water-resistance in a reaction by DF method can be predicted. So it is considered that out investigation progressed and was successful to obtain important and fruitful results. Furthermore we will try to extract more useful information assuming more diversified model system.