Computer-aided design and preparation of surface arsenite molecularly imprinted polymers for selective adsorption and...

Arsenite is a hazardous substance in water due to its high toxicity and carcinogenic nature, necessitating effective analysis and remediation methods. This study introduces surface arsenite molecularly imprinted polymers (As(Ⅲ)-MIP@MOF) and an advanced sensing platform using arsenite (H₃AsO₃) as the template. By utilizing computational simulations to optimize the functional monomer MAA and the pre-polymerization ratio, we achieved efficient arsenite removal with high adsorption capacity (328.59 mg g⁻¹) and selectivity. The developed As(Ⅲ)-MIM@MOF/AuNPs/GCE sensor demonstrates a wide detection range (1.0 × 10⁻¹¹ to 3.0 × 10⁻⁵ mol L⁻¹) and a low detection limit (3.0 × 10⁻¹³ mol L⁻¹), enhancing sensitivity through the inclusion of MOF/AuNPs. The specific adsorption mechanism involves electrostatic interactions and coordination with surface-imprinted active sites. This approach, validated in river and tap water, offers a practical solution for arsenic removal and highlights the potential of combining molecular imprinting technology with computational simulations to advance sustainable environmental technologies.