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Synthesis and Computational Evaluation of PET-based Polymer Composites for the Adsorption of Chlorophenol
Summary
Scientists engineered a special material by combining recycled plastic particles (from bottles and foam) with titanium dioxide, creating a sponge-like substance that's especially good at soaking up chlorophenol—a toxic industrial pollutant found in contaminated water. Lab modeling showed this modified plastic composite worked far better at trapping the pollutant than plain plastic alone, suggesting it could one day help clean up polluted water supplies. It's worth noting this research repurposes microplastics as a pollution-fighting tool rather than examining microplastics as a health risk themselves—the actual real-world testing (beyond
In this study, a combined experimental and theoretical approach was employed to evaluate the adsorption performance of polyethylene terephthalate (PET), polyurethane (PU), and TiO2-doped PET/PU microplastics for the remediation of para-chlorophenol (PCP), a petroleum phenolic pollutant. PET and PU microplastics were synthesized via carbonation and sieving techniques, while the nanocomposite was obtained through low-temperature calcination of PET, PU, and TiO2 in equal proportions. The FT-IR analyses provided insight into the structural and morphological characterization, confirming the successful fabrication of the composite. Density functional theory (DFT) calculations, using the B3LYP-D3/Def2SVP method, provided insights into the electronic behavior and adsorption mechanisms. The TiO2-PET/PU nanocomposite exhibited a reduced energy gap of 2.489 eV and the highest chemical potential (μ) of −4.527 eV among the studied systems, indicating improved reactivity and charge transfer capability. Upon PCP adsorption, the composite exhibited a significantly enhanced electrophilicity index (ω) of 8.234 eV, along with the most favorable adsorption energy (Eads = −2.594 eV), which were carried out computationally, surpassing both pristine PET (−0.629 eV) and PU (−0.656 eV), respectively. These findings demonstrate that TiO2-functionalized PET/PU microplastics hold strong promise as efficient sorbents for chlorophenol removal in environmental applications.