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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 that can grab onto the building blocks of microplastics (tiny chemical precursors found in water) before they turn into the plastic particles we're increasingly worried about in our food and water. By adding iron to a mesh-like material made of boron, nitrogen, and carbon rings, they found it could trap these harmful chemicals especially well and then be easily cleaned and reused. While this is still early-stage lab research (not yet tested in real water systems), it points toward a promising future tool for filtering pollutants before they become the microplastics that end up in our bodies.
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.