Rational design of an ion-imprinted polymer for aqueous methylmercury sorption

Methylmercury (MeHg+) is a mercury species that is very toxic for humans, and its monitoring and sorption from environmental 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&ndash
Emmett&ndash
Teller (BET) revealed the obtention of porous materials with specific surface areas of 11 m2 g&minus
1 (IIP&ndash
MBI&ndash
AA) and 5.3 m2 g&minus
MBT&ndash
AA). Under optimized conditions, the maximum adsorption capacities were 157 &micro
g g&minus
1 (for IIP&ndash
AA) and 457 &micro
AA). The IIP&ndash
AA was selected for further experiments and application, and the selectivity coefficients were MeHg+/Hg2+ (0.86), MeHg+/Cd2+ (260), MeHg+/Pb2+ (288) and MeHg+/Zn2+ (1510), highlighting the material&rsquo
s high affinity for MeHg+. The IIP was successfully applied to the sorption of MeHg+ in river and tap water samples at environmentally relevant concentrations.