Abstract
The elevated metaldehyde (a toxic molluscicide) concentrations in UK and EU water bodies are a major concern among water treatment professionals and related stakeholders. The difficulty of removing metaldehyde using conventional water treatment methods has motivated researchers to develop more effective treatment solutions. In this contribution, we have utilized density functional theory (DFT) to fundamentally investigate the adsorptive interactions (e.g. binding energy) between metaldehyde and sulfonic functional group in an ion exchange resin. Adsorption of the cationic metaldehyde on deprotonated sulfonic group is substantial with a binding energy amounting to 130.9 kcal/mol. Preliminary results on an experimental study involving adsorption of metaldehyde on ion exchange resin are also reported. Our findings would complement the existing body of knowledge on metaldehyde removal.
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•We study adsorptive interactions between metaldehyde and sulfonic functional group.•This occurs in an ion exchange resin.•Adsorption (binding) energies are calculated using density functional theory.•Binding energy of cationic metaldehyde-deprotonated sulfonic group = 130.9 kcal/mol.