Preparation and modification of MIL-100(Fe) for selective norfloxacin adsorption based on database screening and simulations

Metal-organic frameworks (MOFs) have emerged as promising adsorption materials for the removal of antibiotics in water. However, accurately designing and synthesizing a MOF to meet practical needs is challenging. To address this issue, database screening and simulation calculations were performed for synthesizing and modifying MOFs for the selective adsorption of norfloxacin (NOR). The movement of NOR molecules in water was determined via density functional theory calculations, which revealed that NOR is more inclined to form aggregates in water, with cluster sizes of similar to 2.5-2.9 nm; this size is considerably larger than the size of a single NOR molecule. Based on the NOR size, 66 MOFs were screened form the database. Large-scale canonical Monte Carlo simulations revealed that copper had a higher binding energy to NOR. Therefore, the chemically stable MIL-100(Fe) was selected as the base material for subsequent experiments, and Fe3O4@COOH@MIL-100-Cu (FCMC) was successfully prepared by modifying the pore size of MIL-100(Fe) and doping it with Cu. The adsorption capacity of the modified FCMC for NOR was enhanced by 300 % compared with that before modification, with the adsorption capacity reaching over 658.6 mg center dot g(-1), or even higher. FCMC also showed good selective adsorption performance for NOR in both single-component and multicomponent systems. This study provides a theoretical basis and technical support for the accurate synthesis and modification of MOFs for environmental applications and pollutant adsorption.