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Issue 1, 2013
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Computational studies on the adsorption of CO2 in the flexible perfluorinated metal–organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate

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Abstract

Carbon dioxide adsorption sites within the flexible metal–organic framework (MOF) zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate (Znbpetpa) were investigated using density functional theory (DFT) and canonical Monte Carlo (MC) calculations. Two types of sites with different heats of adsorption were found by using DFT and confirmed by the MC results. Expansion of the cavities occurred simultaneously with gas uptake and the process of “breathing” within the MOF was identified. The presence of such a mechanism makes the understanding of this structure useful in tuning the design of MOFs for permanent trapping of gases.

Graphical abstract: Computational studies on the adsorption of CO2 in the flexible perfluorinated metal–organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate

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Publication details

The article was received on 04 Sep 2012, accepted on 01 Nov 2012 and first published on 05 Nov 2012


Article type: Paper
DOI: 10.1039/C2CP43093B
Citation: Phys. Chem. Chem. Phys., 2013,15, 176-182

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    Computational studies on the adsorption of CO2 in the flexible perfluorinated metal–organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate

    B. K. Chang, P. D. Bristowe and A. K. Cheetham, Phys. Chem. Chem. Phys., 2013, 15, 176
    DOI: 10.1039/C2CP43093B

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