Nanostructured gas sensors find diverse applications in environmental and agricultural monitoring. Herein, adsorption of phosgene (COCl2) on pure and copper-decorated B12N12 (Cu-BN) is analyzed through density functional theory (DFT) calculations. Adsorption of copper on B12N12 results in two optimized geometries, named Cu@b66 and Cu@b64, with adsorption energies of -193.81 and -198.45 kJ/mol, respectively. The adsorption/interaction energies of COCl2 on pure BN nanocages are -9.30, -6.90, and -3.70 kJ/mol in G1, G2, and G3 geometries, respectively, whereas the interaction energies of COCl2 on copper-decorated BN are -1.66 and -16.95 kJ/mol for B1 and B2, respectively. To examine the changes in the properties of pure and Cu-BN nanocages, geometric parameters, dipole moment, Q NBO, frontier molecular orbitals, and partial density of states (PDOS) are analyzed to comprehensively illustrate the interaction mechanism. The results of these parameters reveal that COCl2 binds more strongly onto copper-doped BN nanocages. Moreover, a higher charge separation is observed in COCl2-Cu-BN geometries as compared to copper-decorated BN geometries. Therefore, these nanocages may be considered as potential candidates for application in phosgene sensors.
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