Facile Synthesis of ZIF-67-Incorporated Electrospun PVA Nanofibers Composite for Efficient Pb (II) Adsorption from Water: Docking and Experimental Studies

This study addresses the critical challenge of removing lead (Pb²⁺) from wastewater due to its high toxicity. ZIF-67/PVA nanofibers were developed by integrating zeolitic imidazolate framework (ZIF-67) nanoparticles into electrospun poly(vinyl alcohol) (PVA). The synthesized material was thoroughly characterized using SEM, Raman spectroscopy, XRD, FTIR, TGA, and XPS. Adsorption studies of Pb²⁺ were conducted by varying parameters such as initial concentration, ZIF-67/PVA dosage, pH, and contact time. The adsorption process was analyzed using both linear and nonlinear isotherms, with the data best fitting the PFO and Avrami kinetic models (R² = 0.98) and the nonlinear Freundlich isotherm model (R² = 0.91). The nanofibers demonstrated high efficacy, with a maximum Pb²⁺ adsorption capacity of 140.3 mg g^–1 at pH 6, initial ion concentration of 10 and 20 mg L^–1 ZIF-67/PVA. Molecular docking simulations indicated that the adsorption primarily involves electrostatic and hydrogen-bonding interactions. The results highlight the potential of ZIF-67/PVA nanofibers for water treatment, emphasizing their effectiveness, regeneration capability, and suitability for sustainable remediation applications.