Li-decorated B12C6N6 hybrid nanocage for sensing Cl2, COCl2, H2S and NH3 gas molecules

We examined the gas sensing abilities of Li-decorated B12C6N6 (B12C6N6Li) hybrid nanocage, introducing B12C6N6 for the first time in sensing applications. The toxic gas molecules like Cl2, COCl2, H2S, and NH3 were considered. The B12C6N6 nanocage with C2V symmetry displayed the lowest energy among its isomers. Li exhibited stronger anchoring above B3C2N ring compared to B2C2, B2N2, and B3CN2 rings of B12C6N6 nanocage, displaying a binding energy of-3.30 eV. Li decoration resulted in asymmetric spin-up and spin-down states near Fermi level, indicating magnetic nature of complexes. B12C6N6, an electron-deficient nanocage, displayed charge transfer from Li atom to the nanocage. Substantial changes in electronic states occurred following the adsorption of Cl2 and COCl2 molecules. COCl2, H2S, and NH3 adsorption is thermodynamically favourable over a wide temperature and pressure range, while Cl2 adsorption is favourable only within a confined range. Earlier findings indicate dissociative adsorption of Cl2 on nanocages rendering the substrate to be non-reusable. B12C6N6Li considered here is superior over other nanocages as Cl2 adsorbs in molecular form while B12C6N6Li also demonstrates significant sensitivity. B12C6N6Li nanocage is unsuitable for sensing H2S and NH3 gas molecules but holds promise as a potential candidate for sensing Cl2 and COCl2 gas molecules.