Pore Wall Engineered Covalent–Organic Frameworks as Size-Matched Nanotraps Enable Highly Selective Adsorption of Sulfonamide Antibiotics

exhibited pronounced selectivity toward SAs over other organic micropollutants, driven by a synergistic double-lock mechanism. Molecular dynamics simulations and density functional theory calculations suggested that the double-lock effect likely arises from the concerted enhancement of van der Waals force, electrostatic force, hydrogen bond, hydrophobic, and CH-π interactions between SPY and the framework. This work highlights that synergistic tuning of functional group chemistry and pore architecture is critical for selective adsorption and provides design principles for COFs engineered for the efficient removal of emerging trace organic contaminants from water.