2026-04-30T01:15:41Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:813jn-zdg11 2026-01-29T10:14:55Z openaire_data community-mcarchive

Bonnet, Nicephore Bonnet, Nicephore Marzari, Nicola 2026-01-29 <p>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.</p> <p>This record includes the output files of Quantum ESPRESSO relaxation calculations of PFAS adsorption on functionalized activated carbon.</p> application/zip text/markdown https://doi.org/10.24435/materialscloud:jv-sg oai:materialscloud.org:813jn-zdg11 mcid:2026.30 eng Materials Cloud https://doi.org/10.1063/5.0300171 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:qf-fv info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode PFAS Activated carbon DFT Adsorption of Short-Chain Perfluoroalkyl Substances (PFAS) on Functionalized Activated Carbon from First Principles info:eu-repo/semantics/other