Solvation structure of hydrated electrons overlooked in the degradation of PFAS by UV/sulfite

The UV/sulfite system is currently regarded as the most effective method for degrading and defluorinating per- and poly-fluoroalkyl substances (PFAS), operating via hydrated electrons (eaq−). Previous studies largely concentrate on PFAS molecular structure, overlooking the critical influence of eaq− microstructure. By integrating ab initio molecular dynamics simulations with experiments, we reveal strong correlations between cavity radius and PFAS removal efficiency (R2 = 0.99) and defluorinatio