title: Guest-host encapsulation of microporous zeolites in ordered mesoporous materials by molecular simulations.
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.
authors.affiliation: School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Dr., Atlanta, GA 30332, USA. shekar@nanoporous.com
authors.forename: C G
authors.initials: CG
authors.lastname: Sonwane
authors.forename: Q
authors.initials: Q
authors.lastname: Li
mesh_terms: D000327:Adsorption; D001709:Biotechnology; D008697:Methane / Q000302:isolation & purification; D008832:Microchemistry; D015394:Molecular Structure; D009930:Organic Chemicals / Q000302:isolation & purification; D016062:Porosity; D014961:X-Ray Diffraction; D017641:Zeolites / Q000032:analysis / Q000737:chemistry*
chemical_list: D009930:Organic Chemicals; D017641:Zeolites; D008697:Methane