Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons

Sharma S. R. K. C. Yamijala, Ravindra Shinde, Bryan M. Wong*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

40 Citations (Scopus)

Abstract

Per- and polyfluoroalkyl 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[double bond, length as m-dash]C bond in the PFAS molecule, which is initiated by the trans elimination of fluorine atoms bonded to these adjacent carbon atoms.
Original languageEnglish
Pages (from-to)6804-6808
JournalPhysical chemistry chemical physics
Volume22
Issue number13
Early online date22 Jan 2020
DOIs
Publication statusPublished - 7 Apr 2020
Externally publishedYes

Keywords

  • n/a OA procedure

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