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Título: Rational Design of an Ion-Imprinted Polymer for Aqueous Methylmercury Sorption
Autor(es): Mesa, Ruddy L.
Villa, Javier E. L.
Khan, Sabir
Peixoto, Rafaella R. Alves
Morgano, Marcelo A.
Gonçalves, Luís Moreira
Sotomayor, Maria D. P. T.
Picasso, Gino

Palavras-chave: Bulk polymerization
Computational modelling
Environmental analysis
Imprinting technology
Data do documento: 2020
Editor: MDPI
Citação: MESA, Ruddy L. M.; et. al. Rational design of an ion imprinted polymer for aqueous methylmercury sorption. Nanomaterials, Basel, v.10, n.12, 2541, 2020.
Resumo: Methylmercury (MeHg+) is a mercury species that is very toxic for humans, and its monitoring and sorption fromenvironmental samples of water are a public health concern. In this work, a combination of theory and experiment was used to rationally synthesize an ion-imprinted polymer (IIP) with the aim of the extraction of MeHg+ from samples of water. Interactions among MeHg+ and possible reaction components in the pre-polymerization stage were studied by computational simulation using density functional theory. Accordingly, 2-mercaptobenzimidazole (MBI) and 2-mercaptobenzothiazole (MBT), acrylic acid (AA) and ethanol were predicted as excellent sulfhydryl ligands, a functional monomer and porogenic solvent, respectively. Characterization studies by scanning electron microscopy (SEM) and Brunauer–Emmett–Teller (BET) revealed the obtention of porous materials with specific surface areas of 11m2 g􀀀1 (IIP–MBI–AA) and 5.3m2 g􀀀1 (IIP–MBT–AA). Under optimized conditions, the maximum adsorption capacities were 157 g g􀀀1 (for IIP–MBI–AA) and 457 g g􀀀1 (for IIP–MBT–AA). The IIP–MBT–AA was selected for further experiments and application, and the selectivity coe cients were MeHg+/Hg2+ (0.86), MeHg+/Cd2+ (260), MeHg+/Pb2+ (288) and MeHg+/Zn2+ (1510), highlighting the material’s high a nity for MeHg+. The IIP was successfully applied to the sorption of MeHg+ in river and tap water samples at environmentally relevant concentrations.
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