@article{28ce081fcec9449b85cc5e6cb068847a,
title = "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.",
keywords = "n/a OA procedure",
author = "Yamijala, {Sharma S. R. K. C.} and Ravindra Shinde and Wong, {Bryan M.}",
year = "2020",
month = apr,
day = "7",
doi = "10.1039/C9CP06797C",
language = "English",
volume = "22",
pages = "6804--6808",
journal = "Physical chemistry chemical physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "13",
}