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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 plastics before they turn into microplastics in our water. The iron-enhanced version worked best at trapping these harmful chemicals and could be easily "reset" for reuse, making it a promising future tool for cleaning up water supplies. While this is early-stage lab research (not yet tested in real-world water systems), it points toward better ways to stop microplastic pollution at the source, before it ends up in the water we drink and the food we eat.
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.