Water adsorption in ideal and defective UiO-66 structures

We combine experiments and simulations to study the adsorption of water in several UiO-66 frameworks (ideal defect-containing structures). propose a new set charges for that accurately provides water-structure interaction at molecular level. The is suitable predicting ideal structure, providing first time, good agreement between experimental calculated isotherms. proposed procedure tuning point framework achieve with universal can easily be extended other MOFs. explore structural characteristics terms potential application these materials harvesting from air. Our results show number introduced defects significantly affect sorption properties, which shifting steep uptake increasing saturation loading. Additional performed experiments, such as Ar use QE-TPDA method allow broad characterization structure-containing impact exert on properties materials. • Integrated computational study. Development transferable MOF. Prediction mechanisms without defects. Water capacity dependency High performance harvesting.