3 years ago

Computer simulations of the structure and properties of organic pillared MFI zeolite catalyst

Computer simulations of the structure and properties of organic pillared MFI zeolite catalyst
Multifunctional porous hybrid materials have recently received a lot of attentions because they combine the advantages of incorporating both inorganic oxides and organic species into the structure to solve the limitation of sole component material. This paper reports a type of model of organic pillared MFI zeolite catalyst, in which the full-atom mimetic model is constructed by using molecular modeling technique. Dreiding force field is used to calculate the interactions between sorbate–sorbate and sorbate–sorbent in the organic pillared MFI zeolite. The optimized model is characterized by calculating low-angle and high-angle X-ray diffraction patterns. Besides, the adsorption behavior of benzene and toluene is also investigated through the mimetic model. Simulated adsorption isotherms of benzene and toluene are agreement with the experimental data at low pressure. Density distributions of benzene and toluene show that toluene adsorbs preferentially in the region of interlayer space of lamellar MFI zeolite while benzene tends to adsorb in the area of micropores at low pressure. With increasing pressure, the guest molecules gradually fill in the area of micropores and mesopores of the organic pillared MFI zeolite. Moreover, the developed strategy in the present work can be applied to build other model for organic pillared zeolite catalyst by arranging different zeolite frameworks or organic species.

Publisher URL: www.sciencedirect.com/science

DOI: S1387181117304298

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