Optimizing MOF-based wastewater treatment: computational prediction of triclosan adsorption capacity

Triclosan (TCS), a widely used broad-spectrum antimicrobial agent in pharmaceuticals and personal care products, consequently requires removal from water supplies to ensure safety. Metal-organic frameworks (MOFs), a type of highly porous crystalline material, are effective adsorbents for pollutant removal from wastewater. This paper employed a computational screening via Monte Carlo (MC) simulation on 570 MOFs with pore diameters exceeding 12.0 Å. These structures were selected from the CoRE MOF 2019 database, an experimentally derived collection of over 14,000 frameworks. The goal was to identify the most promising MOFs for efficient TCS removal from water. Our dual-focus strategy evaluates both bulk adsorption capacity and membrane-based separation potential. The screening identified 503 MOFs with measurable TCS uptake. Among these, 31 exhibited loading capacities that surpassed those of previously reported advanced adsorbents. In addition, 67 MOFs were identified as promising candidates for reverse osmosis (RO) membrane separation. MC simulations provided both TCS loading capacities and isosteric heats of adsorption for all screened frameworks. Both properties were correlated with several structural MOF characteristics, such as the largest cavity diameter, pore limiting diameter, accessible pore volume, helium void fraction, density, and accessible gravimetric/volumetric surface area. The loading capacity of the top 5 MOFs for TCS ranged from 3.35 g to 5.47 TCS/g MOF. Molecular dynamics (MD) simulation was employed to analyze the interactions between these top MOFs with TCS and water molecules. Furthermore, Noncovalent interaction analysis was conducted on the top-performing MOF to elucidate the specific host–guest interactions driving its high adsorption performance. • Molecular Simulations to identify promising MOFs for Triclosan removal/release. • The screening predicted 503 MOFs with measurable TCS uptake. • 31 MOFs with loading capacities that surpassed those of previously reported adsorbents. • 67 MOFs were identified as promising candidates for RO membrane separation.