Real-Time Degradation Dynamics of Hydrated Perfluoroalkyl Substances (PFASs) in the Presence of Excess Electrons

20 January 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Perfluoroalkyl substances (PFASs) are synthetic chemicals that are harmful to both the environment and human health. Using self-interaction-corrected Born-Oppenheimer molecular dynamics simulations, we provide the first real‐time assessment of PFAS degradation in the presence of excess electrons. In particular, we show that the initial phase of the degradation involves the transformation of an alkane-type C-C bond into an alkene-type C=C bond in the PFAS molecule, which is initiated by the trans elimination of fluorine atoms bonded to these adjacent carbon atoms.


perfluoroalkyl acid substances
polyfluoroalkyl substances
PFAS removal technologies
environmental chemistry
water treatment
bond dissociation energy
defluorination reactions
ab initio molecular dynamics
density functional theory

Supplementary materials

supplementary info


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