MXene-PVA composite for arsenic removal from industrial wastewater: a combined DFT and experimental study.

ABSTRACT: Arsenic pollution in industrial effluent presents significant environmental and health hazards worldwide. Although Ti₃C₂T _x MXene demonstrates potential for arsenic adsorption, its actual use is constrained by structural instability and aggregation in aqueous conditions. This research combines density functional theory (DFT) computations with experimental verification to create MXene-polyvinyl alcohol (PVA) composites for efficient arsenic elimination. DFT simulations indicated an increased As(v) adsorption energy of -2.58 eV due to synergistic hydrogen bonding between the hydroxyl groups of PVA and the surface terminations of MXene. The synthesized MXene-PVA composite (20 wt% MXene) attained a maximum adsorption capacity of 135.2 mg g^-1 f

SUBMITTER: Hoa VT 

PROVIDER: S-EPMC12801138 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature