The B2C3N nanosheet for adsorption and removal of some typical hazardous heavy metals

Abstract

In this study, the adsorption and sensing capabilities of the recently introduced B₂C₃N nanosheet toward several typical hazardous heavy metals including Cu (0), Cu (I), Cu (II), As (0), As (III), and V (0) were systematically investigated using density functional theory (DFT) at the B3LYP/6-311G(d, p) level. The optimized geometries, adsorption energies, electrical conductivities, and recovery times were thoroughly analyzed to evaluate the selectivity and stability of the nanosheet-metal complexes. Our results reveal that B₂C₃N exhibits strong and selective adsorption toward Cu (II) and As (III) species, with significant changes in electrical conductivity serving as reliable sensing signals. The calculated recovery times indicate practical potential for reusability and efficient desorption of certain metals. This computational insight provides a theoretical foundation for the application of B₂C₃N nanosheets in environmental remediation and heavy metal sensing. Limitations of the current gas-phase model and suggestions for future experimental validation and extended theoretical studies are also discussed to guide further research.