UiO-66: An Advanced Platform for Investigating the Influence of Functionalization in the Adsorption Removal of Pharmaceutical Waste

Highly efficient and selective removal of pharmaceuticals and personal care products (PPCPs) from wastewater is a great challenge and is significant. In this study, we chose UiO-66-R, which contains eight isostructural metal–organic frameworks (MOFs) with variable functional groups (−R), as a platform for systemically investigating the influence of functionalization on its adsorption behavior with respect to three classic PPCPs. We conducted kinetic, modeling, and structure–function relationship studies on PPCP removal using MOFs. The adsorption kinetics, including the adsorption rate, affinity, and separation factor (R L), were comprehensively analyzed and simulated. The design and function of MOFs can greatly promote their adsorption capacity and the efficiency of PPCPs. The structure–function relationship study revealed that hydrogen bonding, electrostatic, and π–π interactions between MOFs and PPCP molecules played important roles in the adsorption process and significantly influenced the adsorption efficiency. This study paves a new way for the application of MOFs with respect to the removal of PPCP pollution and provides guidance for the design of new porous materials for environmental treatment and separation applications.