Issue 13, 2020

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

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

Supplementary files

Article information

Article type
Communication
Submitted
17 Dec. 2019
Accepted
21 Janv. 2020
First published
22 Janv. 2020

Phys. Chem. Chem. Phys., 2020,22, 6804-6808

Author version available

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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