PFAS removal via adsorption: A synergistic review on advances of experimental and computational approaches

Per- and polyfluoroalkyl substances (PFAS), commonly known as "forever chemicals", have become a major focus of current research due to their toxicity and persistence in the environment. These synthetic compounds are notoriously difficult to degrade, accumulating in water systems and posing long-term health and environmental risks. Adsorption is one of the most investigated technologies for PFAS removal. This review comprehensively reviewed the PFAS adsorption process, focusing not only on the adsorption itself, but also on the behavior of PFAS in the aquatic environment prior to adsorption because these behaviors directly affect PFAS adsorption. Significantly, this review summarized in detail the advances made in PFAS adsorption from the computational approach and emphasized the importance of integrated experimental and computational studies in gaining molecular-level understanding on the adsorption mechanisms of PFAS. Toward the end, the review identified several critical research gaps and suggested key interdisciplinary research needs for further advancing our understanding on PFAS adsorption.