Investigation on the feasibility of recycled polyvinylidene difluoride polymer from used membranes for removal of methylene blue: experimental and DFT studies

Abstract

This study reports the feasibility of recycled polyvinylidene difluoride (PVDF) beads to decolourize methylene blue (MB) from aqueous streams. The beads were characterized using scanning electron microscopy (SEM), X-ray powder diffraction (XRD), thermogravimetric analysis (TGA), and Fourier transform infrared spectroscopy (FT-IR) for its morphological and structural analysis. The effect of various process parameters such as adsorbent dose, initial concentration, contact time, and pH was studied. The first principle density functional theory (DFT) calculations were performed to investigate the underlying mechanism behind the adsorption process. The MB dye adsorption on recycled PVDF beads followed the pseudo-second-order kinetics and Langmuir isotherm, indicating the adsorption was chemical and monolayer. The maximum adsorption capacity obtained was 27.86 mg g−1. The adsorption energy of MB-PVDF predicted from the DFT study was –64.7 kJ mol−1. The HOMO-LUMO energy gap of PVDF decreased from 9.42 eV to 0.50 eV upon interaction with MB dye due to the mixing of molecular orbitals. The DFT simulations showed that the interaction of the MB dye molecule was from the electronegative N atom of the MB dye molecule, implying that electrostatic interactions occurred between the recycled PVDF beads and the positively charged quaternary ammonium groups in MB dye. The present study demonstrates the potential of recycled PVDF beads for a low-cost dye removal technique from textile wastewater. HIGHLIGHTS Experiments and DFT calculations were performed to evaluate the binding of MB dye to PVDF beads synthesized from used membranes.; The adsorption of MB dye on PVDF beads was monolayer and chemical in nature, with a maximum adsorption capacity of 27.86 mg g−1.; The DFT study predicted the adsorption energy of 64.7 kJ mol−1 for MB-PVDF, indicating the strong interaction between MB dye and PVDF.; The study demonstrated the potential of recycled PVDF beads for a low-cost dye removal technique.;

Keywords

• adsorption
• density functional theory
• methylene blue
• polyvinylidene difluoride
• textile wastewater