Adsorption of Phosgene Gas on Pristine and Copper-Decorated B(12)N(12) Nanocages: A Comparative DFT Study

[Image: see text] Nanostructured gas sensors find diverse applications in environmental and agricultural monitoring. Herein, adsorption of phosgene (COCl(2)) on pure and copper-decorated B(12)N(12) (Cu–BN) is analyzed through density functional theory (DFT) calculations. Adsorption of copper on B(12)N(12) results in two optimized geometries, named Cu@b(66) and Cu@b(64), with adsorption energies of −193.81 and −198.45 kJ/mol, respectively. The adsorption/interaction energies of COCl(2) 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 COCl(2) 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 COCl(2) binds more strongly onto copper-doped BN nanocages. Moreover, a higher charge separation is observed in COCl(2)–Cu–BN geometries as compared to copper-decorated BN geometries. Therefore, these nanocages may be considered as potential candidates for application in phosgene sensors.