NDLI: Guest–host encapsulation of microporous zeolites in ordered mesoporous materials by molecular simulations

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Physical Chemistry Chemical Physics Vol -19

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Organic surfaces excited by low-energy ions: atomic collisions, molecular desorption and buckminsterfullerenes

Position-dependent energy of molecules in nano-confined water

Translational self diffusion anisotropy in the smectic A phase measured by a static fringe field gradient ¹H NMR diffusometry approach

Investigation of the surface structure of zeolite A

Infrared spectra of the Cl^––C₂H₄ and Br^––C₂H₄ anion dimers

Photophysics of ruthenium polypyridyl complexes formed with lacunary polyoxotungstates with iron addenda

A kinetic model for uptake of HNO₃ and HCl on ice in a coated wall flow system

Kinetics of model energy landscapes: an approach to complex systems

Time-resolved total internal reflection fluorescence spectroscopyPart I. Photophysics of Coumarin 343 at liquid/liquid interface

Conformation of glycosaminoglycans by ion mobility mass spectrometry and molecular modelling

Reduced and oxidized cytochrome c₄ exhibit differences in dynamics

Protein–lipid interactions at the air/water interface

Monte Carlo simulation of an inhomogeneous dielectric continuum model for B-DNA

Simulation of proliferation of neural stem cells on a surface with emphasis on spatial constraints on cell division

Guest–host encapsulation of microporous zeolites in ordered mesoporous materials by molecular simulations

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Guest–host encapsulation of microporous zeolites in ordered mesoporous materials by molecular simulations

Content Provider	Royal Society of Chemistry (RSC)
Author	Li, Q. Sonwane, C. G.
Copyright Year	2005
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.
Starting Page	3501
Ending Page	3506
Page Count	6
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	7
Issue Number	19
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/b508102e
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	X-ray crystallography Methane Mesoporous material Adsorption ZSM-5 Cartesian coordinate system Nitrogen Accessible surface area Connolly Crystal structure
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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Guest–host encapsulation of microporous zeolites in ordered mesoporous materials by molecular simulations

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