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

Defects in metal-organic frameworks: a compromise between adsorption and stability?