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 CO 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.
