Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

We present the first study of photo-induced degradation of PFASs with RT-TDDFT methods. RT-TDDFT calculations show this process is highly selective towards Csingle bondF bond cleavage. RT-TDDFT is a new capability for probing photo-induced degradation of contaminants.

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

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