Guest-host encapsulation of microporous zeolites in ordered mesoporous materials by molecular simulations |
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Authors: | Sonwane C G Li Q |
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Affiliation: | School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Dr., Atlanta, GA 30332, USA. shekar@nanoporous.com |
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Abstract: | The present work provides the first study of ordered mesoporous materials SBA-15 coated with microporous zeolites ZSM-5 using molecular simulations. Several model structures with characteristics such as periodic arrangement of mesopores, randomly arranged micropores, surface hydroxyls and bulk deformations of SBA-15 were used. Cartesian coordinates of ZSM-5 unit lattice were obtained from the literature and the 100 face of H-ZSM-5 unit cell was then placed on the surface of SBA-15 and the entire structure was equilibrated to obtain final configuration. The resulting structure was characterized using simulated small angle and wide angle X-ray diffraction, Connolly surface area (to compare BET area), accessible pore volume for nitrogen molecules (to compare with t-plot volume of micro and mesopores) and methane adsorption at 303 K. The orientation of ZSM-5 on the SBA-15 had no effect on the surface area, pore volume or adsorption capacity. In order to find out if the addition of microporous ZSM-5 should increase the total methane adsorption capacity due to addition of micropores, we studied adsorption on bare and coated SBA-15. However, total adsorption capacity was found to decrease, while the number of methane molecules adsorbed per unit cell of the SBA-15 structure increased. An existing experimental method (J. Am. Chem. Soc., 2004, 126, 14324) of the synthesizing hybrid ZSM-5/SBA-15 structure was studied using accessible micropore volume (by t-plot). It was found that the procedure made all the micropores inaccessible. A modification of the method or use of other host materials is suggested to use the benefits of narrow micropore distribution in ZSM-5. |
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