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Identifying the best metal–organic frameworks and unravelling different mechanisms for the separation of pentane isomers

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Abstract

The development of energy-efficient technologies for the separation of alkane isomers is important in the chemical and petrochemical industries. We report a high-throughput computational screening study of metal–organic frameworks (MOFs) for the selective adsorption of three pentane isomers: n-pentane, 2-methylbutane and 2,2-dimethylpropane. The best candidates are identified and have adsorption selectivities several orders of magnitude higher than the best MOF (VICDOC) reported in the literature. For the first time, six subtly different separation mechanisms are unravelled from the complex interplay between pore size and shape in the MOFs.

Graphical abstract: Identifying the best metal–organic frameworks and unravelling different mechanisms for the separation of pentane isomers

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Publication details

The article was received on 04 Mar 2019, accepted on 10 Apr 2019 and first published on 16 Apr 2019


Article type: Paper
DOI: 10.1039/C9ME00033J
Mol. Syst. Des. Eng., 2019, Advance Article

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    Identifying the best metal–organic frameworks and unravelling different mechanisms for the separation of pentane isomers

    Z. Qiao, A. K. Cheetham and J. Jiang, Mol. Syst. Des. Eng., 2019, Advance Article , DOI: 10.1039/C9ME00033J

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