A Theoretical Framework of Zinc-Decorated Inorganic Mg(12)O(12) Nanoclusters for Efficient COCl(2) Adsorption: A Step Forward toward the Development of COCl(2) Sensing Materials

[Image: see text] 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.