期刊
CHEMPHYSCHEM
卷 15, 期 11, 页码 2225-2229出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201402189
关键词
adsorption; molecular modeling; nanosheets; self-pillared pentasils; zeolites
资金
- Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences [DE-FG02-12ER16362]
- University of Minnesota Doctoral Dissertation Fellowship
- National Science Foundation [CBET-1159837, EFRI-0937706]
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [1159837] Funding Source: National Science Foundation
- Directorate For Engineering
- Emerging Frontiers & Multidisciplinary Activities [0937706] Funding Source: National Science Foundation
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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