The separation of groups of hydrocarbons with a relatively small range of boiling points is very important for chemical industries and challenging for chemists and chemical engineers to develop suitable materials that will commercially satisfy this great concern. With this aim, design and synthesis of novel nanoporous and microporous materials have been intensively investigated. In order to systematically observe the size and topology effects of the zeolite framework on the alkanes adsorption, nano quantum cluster models at M06-2X level of theory for different zeolites: 38T H-FAU, 37T H-MOR and 34T H-ZSM-5 are used to represent their corresponding FAU, MOR and ZSM-5 zeolites. The adsorption energies of propane, butane and pentane are �7.2, �9.8 and �12.1 kcal/mol for H-FAU, �9.7, �11.8 and �14.2 kcal/mol for H-MOR and �12.4, �14.9 and �17.8 kcal/mol for H-ZSM-5, and are in good agreement with experimental measurements. These confirm the existence of a nano-pore effect that has great importance when the size of the adsorbing molecule is entirely fitted by its pore framework's size.

Effects of the zeolite nanocavity on the adsorption of alkanes studied with the density functional M06-2X

243rd National Meeting (2012)

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