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Gas sensors are widely explored due to their remarkable detection efficiency for pollutants. Phosgene is a toxic gas and its high concentration in the environment causes some serious health problems like swollen throat, a change in voice, late response of nervous systems, and many more. Therefore, the development of sensors for quick monitoring of COCl 2 in the environment is the need of the time. In this aspect, we have explored the adsorption behavior of late transition metal-decorated Mg 12 O 12 nanoclusters for COCl 2 . Density functional theory at the B3LYP/6-31G(d,p) level is used for optimization, frontier molecular orbital analysis, dipole moment, natural bonding orbitals, bond lengths, adsorption energies, and global reactivity descriptor analysis. Decoration of Zn on pure Mg 12 O 12 delivered two geometries named as Y1 and Y2 with adsorption energy values of -388.91 and -403.11 kJ/mol, respectively. Adsorption of COCl 2 on pure Mg 12 O 12 also delivered two geometries ( X1 and X2 ) with different orientations of COCl 2 . The computed adsorption energy values of X1 and X2 are -44.92 and -71.32 kJ/mol. However, adsorption of COCl 2 on Zn-decorated Mg 12 O 12 offered two geometries named as Z1 and Z2 with adsorption energy values of -455.22 and -419.04 kJ/mol, respectively. These adsorption energy values suggested that Zn decoration significantly enhances the adsorption capability of COCl 2 gas. Further, the narrow band gap and large dipole moment values of COCl 2 -adsorbed Zn-decorated Mg 12 O 12 nanoclusters suggested that designed systems are efficient candidates for COCl 2 adsorption. Global reactivity indices unveil the great natural stability and least reactivity of designed systems. Results of all analyses suggested that Zn-decorated Mg 12 O 12 nanoclusters are efficient aspirants for the development of high-performance COCl 2 sensing materials.

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A Theoretical Framework of Zinc-Decorated Inorganic Mg12O12 Nanoclusters for Efficient COCl2 Adsorption: A Step Forward toward the Development of COCl2 Sensing Materials