Sharma S. R. K. C. Yamijala, Ravindra Shinde and Bryan M. Wong
Phys. Chem. Chem. Phys., 2020,22, 6804-6808
DOI:
10.1039/C9CP06797C,
Communication
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 CC bond in the PFAS molecule, which is initiated by the trans elimination of fluorine atoms bonded to these adjacent carbon atoms.