Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 22, Issue 13, Pages 6804-6808Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9cp06797c
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Funding
- U.S. Department of Energy, Office of Science, Early Career Research Program [DE-SC0016269]
- National Science Foundation [CHE-1808242]
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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 CQC bond in the PFAS molecule, which is initiated by the trans elimination of fluorine atoms bonded to these adjacent carbon atoms.
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