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Issue 13, 2020
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Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons

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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.

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

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Article information


Submitted
17 Dec 2019
Accepted
21 Jan 2020
First published
22 Jan 2020

Phys. Chem. Chem. Phys., 2020,22, 6804-6808
Article type
Communication

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

S. S. R. K. C. Yamijala, R. Shinde and B. M. Wong, Phys. Chem. Chem. Phys., 2020, 22, 6804
DOI: 10.1039/C9CP06797C

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