389762 Understanding the Unusual Adsorption Behavior in Hierarchical Zeolite Nanosheets

Wednesday, November 19, 2014: 2:24 PM
310 (Hilton Atlanta)
Peng Bai1, Emmanuel Haldoupis2, David H. Olson3, Michael Tsapatsis1 and J. Ilja Siepmann1,2, (1)Department of Chemical Engineering & Materials Science, University of Minnesota, Minneapolis, MN, (2)Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, MN, (3)Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, NJ

Hierarchical zeolites are advanced materials possessing the catalytic and adsorption properties of conventional zeolites while eliminating their transport limitations through the introduction of mesopores. Recent experiments comparing the adsorption in hierarchical self-pillared pentasils (SPP) and silicalite-1 (MFI) revealed an interesting crossover in sorbate loading for branched or long-chain alkanes but not for shorter linear alkanes, but an explanation for this behavior is not readily available through experimental probes due to the complications arising from the presence of multiple adsorption sites. Here we present a molecular simulation study on the adsorption of alkane isomers and show that a multi-step mechanism, found here for all molecules, is responsible for the observed phenomena.

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See more of this Session: Molecular Simulation of Adsorption II
See more of this Group/Topical: Separations Division