Communication between organic pollutants and metal-organic frameworks using experimental and theoretical studies

Abstract

Metal–organic frameworks (MOFs) have emerged as highly promising adsorbents for the removal of organic pollutants from aqueous environments owing to their tunable pore structures, diverse chemical functionalities, and crystalline nature. This Highlight critically examines recent progress in the adsorption of pesticides and pharmaceutical contaminants by MOFs, with a particular focus on elucidating the molecular-level interactions that govern adsorption performance. Experimental adsorption studies are discussed alongside molecular simulation approaches, including Monte Carlo, molecular dynamics, density functional theory, and high-throughput computational screening, to provide complementary insight into host–guest interactions, adsorption energetics, and selectivity. By correlating adsorption behavior with framework topology, surface chemistry, and pollutant structure, this work highlights emerging structure–property relationships and demonstrates how computational tools can guide the rational design of MOFs for targeted water remediation. Current challenges and future opportunities for predictive MOF design and real-world implementation are also outlined.