Screening metal–organic frameworks for separation of pentane isomers

Krishna, Rajamani ; van Baten, Jasper M. (2017) Screening metal–organic frameworks for separation of pentane isomers Physical Chemistry Chemical Physics, 19 (12). pp. 8380-8387. ISSN 1463-9076

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This article compares the performances of several Metal–organic Frameworks (MOFs) and Zeolitic Imidazolate Frameworks (ZIFs) for the separation of pentane isomers: n-pentane (nC5), 2-methylbutane (2MB), and 2,2-dimethylpropane (= neo-pentane (neo-P)) in fixed bed adsorbers. The required input data on unary and mixture adsorption equilibria are obtained from Configurational-Bias Monte Carlo (CBMC) simulations for twelve different adsorbents. The best separation performance is realized with Fe2(BDP)3, where BDP2− = 1,4-benzenedipyrazolate, a MOF with triangular shaped 4.9 Å channels that affords the ideal pore topology to differentiate between the three pentane isomers; the linear nC5 aligns commensurately with the pore landscape. Using transient breakthrough simulations in fixed bed adsorbers, the separation performance of Fe2(BDP)3 is found to be significantly superior to that of other materials.

Item Type:Article
Source:Copyright of this article belongs to Royal Society of Chemistry.
ID Code:111888
Deposited On:26 Sep 2017 12:54
Last Modified:26 Sep 2017 12:54

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