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

• Published in: ACS omega 2021-08, Vol.6 (30), p.19435-19444
• Main Authors: Hussain, Shahid, Chatha, Shahzad Ali Shahid, Hussain, Abdullah Ijaz, Hussain, Riaz, Yasir Mehboob, Muhammad, Mansha, Asim, Shahzad, Nabeel, Ayub, Khurshid
• Format: Article
• Language: English
• ISSN: 2470-1343; 2470-1343
• DOI: 10.1021/acsomega.1c01473

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 in the environment is the need of the time. In this aspect, we have explored the adsorption behavior of late transition metal-decorated Mg O nanoclusters for COCl . 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 O delivered two geometries named as and with adsorption energy values of -388.91 and -403.11 kJ/mol, respectively. Adsorption of COCl on pure Mg O also delivered two geometries ( and ) with different orientations of COCl . The computed adsorption energy values of and are -44.92 and -71.32 kJ/mol. However, adsorption of COCl on Zn-decorated Mg O offered two geometries named as and 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 gas. Further, the narrow band gap and large dipole moment values of COCl -adsorbed Zn-decorated Mg O nanoclusters suggested that designed systems are efficient candidates for COCl adsorption. Global reactivity indices unveil the great natural stability and least reactivity of designed systems. Results of all analyses suggested that Zn-decorated Mg O nanoclusters are efficient aspirants for the development of high-performance COCl sensing materials.