Balancing Pore Accessibility and Hydrophobicity for Enhanced Perfluorooctanoic Acid Removal: A Case Study on NU-1000

High Resolution Image Download MS PowerPoint Slide Perfluorooctanoic acid (PFOA), a persistent pollutant from the PFCA class, poses significant environmental and health risks due to its resistance to degradation. Metal–organic frameworks (MOFs) offer a promising solution for removing PFOA from water; however, the mechanisms underlying PFOA uptake and the optimization of MOFs for this application remain unclear. In this study, we explore the adsorption mechanism of PFOA on NU-1000, a zirconium-based MOF, using molecular dynamics (MD) simulations conducted in an explicit water environment to replicate realistic conditions. Our findings, consistent with experimental observations, provide atomistic insights into PFOA adsorption, identifying hydrophobic interactions as key drivers of its removal. Leveraging these insights, we propose two functionalization strategies using the SALI method. Among these, NU-F, the MOF functionalized with fluorobenzoate ligands, exhibits superior PFOA uptake across all tested concentrations, achieving a higher removal efficiency and faster adsorption kinetics. The enhanced performance of NU-F is attributed to its optimal balance of hydrophobic interactions and efficient pore utilization. This study underscores the importance of rational functionalization in MOF design for environmental remediation and offers a promising pathway for developing advanced adsorbents targeting PFOA and other PFCAs pollutants.