A Novel Graphitic Biochar Derived from Banana Peels for Efficient PFAS Removal: Mechanistic Insight from Integrated Experiments and DFT Calculations

Per- and polyfluoroalkyl substances (PFASs) have raised considerable concern due to their ubiquity, persistence, bioaccumulation, and toxicity. However, cost-effective, high-performance adsorbents for PFAS removal from aquatic environments remain limited. Here, we synthesized a porous graphitic biochar adsorbent (Zn-BBC) from banana peel waste via zinc chloride (ZnCl2) activation and applied it to removing ten legacy and alternative PFASs from water. Zn-BBC achieved removal efficiencies > 95% for all target PFASs. The adsorption of PFASs onto Zn-BBC followed pseudo-second-order (PSO) kinetics, suggesting chemisorption. Additionally, the adsorption isotherms were well described by the Sips model, indicating surface heterogeneity. Zn-BBC exhibited robust performance over a broad pH range (3–9). Coexisting ions (CO32−, SO42−, Zn2+, Ca2+, and Mg2+), tested individually at 10 mM each, had negligible effects on the adsorption of the PFASs examined, except for perfluorobutanoic acid (PFBA). In contrast, humic acid (10 mM) significantly reduced the removal rates of PFBA, perfluorohexanoic acid (PFHxA), and hexafluoropropylene oxide dimer acid (GenX). Nevertheless, in river and lake waters, Zn-BBC achieved >85.0% removal of all PFASs except PFBA. In regeneration experiments, Zn-BBC exhibited excellent reusability. Experimental characterization and density functional theory (DFT) calculations jointly revealed that PFAS adsorption involves electrostatic interactions, hydrophobic interactions, π-CF interactions, surface complexation, and hydrogen bonding. These results suggest that Zn-BBC is a promising sorbent for PFAS removal in water.