Adsorption of Volatile Organic Compounds in Functionalized UiO-66: Insights from Experiment and Simulation

Volatile organic compounds (VOCs) pose health risks, leading to a growing focus on adsorption-based removal and sensing methods for these compounds. Metal–organic frameworks (MOFs), known for their high porosity and tunable structures, have emerged as promising adsorbents. Among them, UiO-66 stands out due to its exceptional chemical and thermal stability and its ability to adsorb a broad range of VOCs with diverse chemical properties. While prior research has focused on defect engineering to enhance VOC adsorption in UiO-66, the potential of functionalized linkers in UiO-66 derivatives tailored for specific VOCs remains underexplored. This study examines vapor adsorption in five functionalized UiO-66 derivatives using static vapor adsorption measurements and simulation methods analyzing chemically diverse VOCs, including alkanes, aromatics, and alcohols. The results show that functionalization enhances affinity for polar VOCs at low pressure, highlighting the potential of linker functionalization for VOC capture and sensing applications, particularly in environments where VOCs concentrations are low.