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

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 con…

Preview only. Read the full abstract at the source