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Effects of Different Zeolite Cluster Model on the Simulation of Benzene Adsorption by ONIOM3 Method

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Abstract:

The influence of different cluster model structures to adsorption of benzene have been investigated by three H-ZSM-5 zeolite cluster models of different structures. The size of three cluster models are 15T, 33T and 36T. The ONIOM adsorption energies of benzene on the three H-ZSM-5 zeolite are-8.48 kcal/mol, -26 kcal/mol and-20.15 kcal/mol, respectively. The results derived in this study show that, zeolite cluster model is more bigger, the adsorption energies of benzene can be greater. These are because the small cluster model ignores the van der Waals interaction framework structure of zeolite. The difference between 33T and 36T cluster model calculations indicate that different quantum clusters of the same size can infulence the simulation results in some degree. In order to reflect the van der Waals interaction of zeolite micropore structure, the zeolite cluter model should include the cage structures like 33T model on simulation process of adsorption.

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Periodical:

Advanced Materials Research (Volumes 884-885)

Pages:

204-207

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.884-885.204

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Online since:

January 2014

Authors:

Xiao Yan Sun, Dan Qiao, Long Qiang, Shu Guang Xiang

Keywords:

Model, ONIOM3 Method, Simulation, Zeolite Cluster

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© 2014 Trans Tech Publications Ltd. All Rights Reserved

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