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.