Work

Adsorption of short-chain perfluoroalkyl substances (PFAS) on functionalized activated carbon from first principles

Year: 2025

Type: article

Abstract: 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.

Source: The Journal of Chemical Physics

DOI: 10.1063/5.0300171

Authors: Nicéphore Bonnet, Nicola Marzari

Institution: École Polytechnique Fédérale de Lausanne

Language: English

Topic: Per- and polyfluoroalkyl substances research

Subfield: Environmental Chemistry

Field: Environmental Science

Domain: Physical Sciences

SDG: Clean water and sanitation

Open Access status: hybrid

Estimated APC paid: $3,500