Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons
Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons
复制标题
存在过量电子的情况下水合全氟烷基物质和多氟烷基物质 (PFAS) 的实时降解动态
DOI：
10.1039/c9cp06797c
复制
发表时间：
2020
影响因子：
3.3
通讯作者：
Wong, Bryan M.
中科院分区：
文献类型：
--
作者：
Yamijala, Sharma S.;Shinde, Ravindra;Wong, Bryan M.
全氟烷基和多氟烷基物质（PFASs）是对环境和人类健康有害的合成化学品。利用自相互作用校正的Born-Oppenheimer分子动力学模拟，我们首次提供了在过量电子存在下PFAS降解的实时评估。特别是，我们发现降解的初始阶段涉及到PFAS分子中烷烃型C-C键转变为烯烃型CC键，这是由与这些相邻碳原子结合的氟原子的反式消除引起的。
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.