Synthesis and Computational Evaluation of PET-based Polymer Composites for the Adsorption of Chlorophenol
DOI:
https://doi.org/10.56919/usci.2652.023Keywords:
PET/PU microplastics, composites, adsorption, chlorophenolAbstract
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.
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- Deposit all versions of their manuscript (preprint, accepted version, and published version) in institutional, disciplinary, or public repositories without embargo.
- Use and distribute their published article for non-commercial scholarly purposes, including teaching, conference presentations, and research sharing.
- Include their work in future books, theses, or compilations, provided proper citation to the journal is made.
4. Publisher’s Rights
Upon publication, UMYU Scientifica retains the right to:
- Host, index, and disseminate the article through the journal’s website and partner databases.
- Archive the content in long-term preservation systems such as the PKP Preservation Network (PKP-PN) and the Umaru Musa Yar’adua University Institutional Repository.
5. Attribution and Citation
Users must give appropriate credit to the author(s), include a link to the article’s DOI or the journal webpage, and indicate if changes were made. Proper citation is required whenever the work is reused or referenced.
6. License Reference
For detailed terms of use, please refer to the Creative Commons Attribution–NonCommercial 4.0 International License (CC BY-NC 4.0):
https://creativecommons.org/licenses/by-nc/4.0/
