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Efficient microplastic precursor capture using transition metal-functionalised hBN-cyclic[3]anthracene frameworks
Summary
Scientists used computer simulations to design a special material—a mesh-like structure infused with iron—that can grab onto the building-block chemicals used to make microplastics before they turn into plastic pollution in our water. This iron-enhanced material worked best at capturing these harmful chemicals and could be reused afterward, making it a promising early step toward cleaning up water supplies before microplastic precursors even become a problem. While this is still lab-based computer modeling rather than a real-world test, it offers a hopeful blueprint for future water treatment technology that could help reduce our exposure to microplastics.
The proliferation of microplastics and their precursor monomers in aquatic ecosystems necessitates the development of efficient adsorbents with high selectivity, stability, and regenerability. Herein, we present a comprehensive density functional theory (DFT) investigation of pristine and transition metal-functionalised (Fe, Ni, Cu, Ag) hexagonal boron nitride-cyclic[3]anthracene (hBN-C[3]A) frameworks for the capture of acrylic acid (AAM), ethylene (EM), styrene (SM), and vinyl chloride (VCM) monomers. Structural analysis confirms the thermodynamic stability of metal-anchored complexes, while electronic structure calculations reveal significant energy gap narrowing upon functionalization, enhancing chemical reactivity and conductivity. Adsorption performance follows the trend Fe > Ni ≈ Cu > Ag > pristine, with Fe-hBN-C[3]A exhibiting the strongest binding energies and optimal recovery times in the picosecond range, indicating facile regenerability. Natural bond orbital (NBO) and non-covalent interaction (NCI) analyses elucidate the adsorption mechanism, highlighting metal-centered Lewis acid sites and d-orbital-mediated charge transfer as key drivers for enhanced pollutant capture compared to the van der Waals-dominated pristine system. Furthermore, significant modulation of the HOMO-LUMO gap upon adsorption suggests potential dual applications in chemiresistive sensing and photocatalytic degradation. This study identifies Fe-functionalised hBN-C[3]A as a promising candidate for sustainable microplastic precursor remediation and environmental monitoring.