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Issue 12, 2017
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Computational prediction of hetero-interpenetration in metal–organic frameworks

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Abstract

We present a computational algorithm that can screen through a database of metal–organic framework structures and identify materials that lead to hetero-interpenetration with targeted porous materials. Two MOFs (IRMOF-1 and IRMOF-8) were selected as target materials and our algorithm identified PCN-68 and PCN-610 as matching candidates for interpenetration. Molecular simulation results indicate that the interpenetrated MOFs possess enhanced methane and hydrogen adsorption properties compared to the parent materials.

Graphical abstract: Computational prediction of hetero-interpenetration in metal–organic frameworks

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Publication details

The article was received on 08 Nov 2016, accepted on 14 Dec 2016 and first published on 14 Dec 2016


Article type: Communication
DOI: 10.1039/C6CC08940B
Chem. Commun., 2017,53, 1953-1956

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    Computational prediction of hetero-interpenetration in metal–organic frameworks

    O. Kwon, S. Park, H. Zhou and J. Kim, Chem. Commun., 2017, 53, 1953
    DOI: 10.1039/C6CC08940B

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