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Issue 10, 2016
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Defects in metal–organic frameworks: a compromise between adsorption and stability?

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Abstract

Defect engineering has arisen as a promising approach to tune and optimise the adsorptive performance of metal–organic frameworks. However, the balance between enhanced adsorption and structural stability remains an open question. Here both CO2 adsorption capacity and mechanical stability are calculated for the zirconium-based UiO-66, which is subject to systematic variations of defect scenarios. Modulator-dependence, defect concentration and heterogeneity are explored in isolation. Mechanical stability is shown to be compromised at high pressures where uptake is enhanced with an increase in defect concentration. Nonetheless this reduction in stability is minimised for reo type defects and defects with trifluoroacetate substitution. Finally, heterogeneity and auxeticity may also play a role in overcoming the compromise between adsorption and stability.

Graphical abstract: Defects in metal–organic frameworks: a compromise between adsorption and stability?

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Publication details

The article was received on 03 Nov 2015, accepted on 21 Dec 2015 and first published on 23 Dec 2015


Article type: Paper
DOI: 10.1039/C5DT04330A
Citation: Dalton Trans., 2016,45, 4352-4359
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    Defects in metal–organic frameworks: a compromise between adsorption and stability?

    A. W. Thornton, R. Babarao, A. Jain, F. Trousselet and F.-X. Coudert, Dalton Trans., 2016, 45, 4352
    DOI: 10.1039/C5DT04330A

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