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Analysis reveals enhanced adsorption of short-chain perfluoroalkyl substances on functionalized carbon, indicating significance of pH and concentration effects.
The adsorption energies of perfluorobutanesulfonic acid, perfluorobutanoic acid, and trifluoroacetic acid on functionalized activated carbon are calculated from first principles. We introduce a novel approach based on a thermochemical cycle and a continuum solvation model to address neutral and charged adsorption complexes and account for concentration, pH, and pore-size effects. The results highlight the benefit of N-based functional groups for enhancing the removal of challenging, short-chain perfluoroalkyl substances from water by activated carbon.
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Bonnet et al. (2025) studied this question.
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