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Title

Adsorption of Alkanes in Zeolites LTA and FAU: Quasi-Equilibrated Thermodesorption Supported by Molecular Simulations

AuthorsSławek, A; Vicent-Luna, Jose Manuel; Ogorzaly, K; Valencia, Susana; Rey García, Fernando; Makowski, W; Calero, Sofía
Issue Date12-Nov-2019
PublisherACS Publications
CitationJournal of Physical Chemistry C 123(49): 29665-29678 (2019)
AbstractAdsorption of n-alkanes from pentane to decane (C5-C10) in zeolites LTA (ITQ-29 and 5A) and faujasite (FAU, dealuminated high-silica Na-FAU, NaY, and NaX) as well as branched hexane isomers in FAU was investigated by means of experimental quasi-equilibrated temperature-programmed desorption and adsorption (QE-TPDA) and theoretical Monte Carlo molecular simulations. A novel QE-TPDA method of studying porosity provided high-quality desorption-adsorption profiles and adsorption isobars of hydrocarbons. A unique two-step adsorption of long-chain alkanes in LTA zeolites was observed and explained in detail based on the results of the theoretical calculations. Although adsorption of n-alkanes in FAU is a one-step process, it also does not occur in a uniform manner because of strong lateral interactions at high loadings. We also investigated the influence of cation content on adsorption equilibrium and energetics for the studied adsorbent-adsorbate systems, finding a nonlinear relation between heat of adsorption and content of cations in FAU. Investigations on packing of the molecules of n-alkanes were also performed, revealing relations between chain length of the probe molecule and sorption capacity of the studied materials.
Publisher version (URL)https://doi.org/10.1021/acs.jpcc.9b07907
URIhttp://hdl.handle.net/10261/209574
DOI10.1021/acs.jpcc.9b07907
Identifiersdoi: 10.1021/acs.jpcc.9b07907
issn: 1932-7455
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