In Silico Designing of Mg(12)O(12) Nanoclusters with a Late Transition Metal for NO(2) Adsorption: An Efficient Approach toward the Development of NO(2) Sensing Materials

[Image: see text] Gas sensors are widely used for detection of environmental pollution caused by various environmental factors such as road traffic and combustion of fossil fuels. Nitrogen dioxide (NO(2)) is one of the leading pollutants of the present age, which causes a number of serious health issues including acute bronchitis, cough, and phlegm, particularly in children. Nowadays, researchers are focused on designing new sensor materials for detection and removal of NO(2) from the environment. In this line, we have made an attempt to design NO(2) sensing materials by using theoretical techniques. Here, we have reported decoration of Mg(12)O(12) nanoclusters with a late transition metal (Cu) by employing density functional theory at the B3LYP/6-31G(d,p) basis set. The decoration of metal on Mg(12)O(12) gives two geometries (M1 and M2) with adsorption energies of −363.81 and −384.09 kJ/mol, respectively. Adsorption of NO(2) on pristine Mg(12)O(12) expressed an adsorption energy value of −62.36 kJ/mol. Adsorption of NO(2) on Cu-decorated Mg(12)O(12) nanocages delivered two geometries (N1 and N2) with adsorption energies of −442.56 and −447.64 kJ/mol. Metal-decorated Mg(12)O(12) nanoclusters offer better adsorption of NO(2) as compared to pristine Mg(12)O(12). Adsorption of NO(2) on Cu-Mg(12)O(12) nanoclusters also causes narrowing of band gap of magnesium oxide nanoclusters. Large dipole moment, high Q(NBO) with large electrophilic index in NO(2)-Cu-Mg(12)O(12) nanoclusters suggested that metal-decorated Mg(12)O(12) nanoclusters are efficient candidates for NO(2) adsorption. Different geometric parameters and results of global reactivity descriptors show that NO(2)-Cu-Mg(12)O(12) nanoclusters are quite stable in nature with least reactivity. Thus, conceptualized systems are potential candidates for applications in NO(2) sensing materials.