Designing Novel Zn-Decorated Inorganic B(12)P(12) Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO(2) Sensing Materials

[Image: see text] Gas sensing materials have been widely explored recently owing to their versatile environmental and agriculture monitoring applications. The present study advocates the electronic response of Zn-decorated inorganic B(12)P(12) nanoclusters to CO(2) gas. Herein, a series of systems CO(2)–Zn–B(12)P(12) (E1–E4) are designed by adsorption of CO(2) on Zn-decorated B(12)P(12) nanoclusters, and their electronic properties are explored by density functional theory. Initially, placement of Zn on B(12)P(12) delivers four geometries named as D1–D4, with adsorption energy values of −57.12, −22.94, −21.03, and −14.07 kJ/mol, respectively, and CO(2) adsorption on a pure B(12)P(12) nanocage delivers one geometry with an adsorption energy of −4.88 kJ/mol. However, the interaction of CO(2) with D1–D4 systems confers four geometries named as E1 (E(ad) = −75.12 kJ/mol), E2 (E(ad) = −25.89 kJ/mol), E3 (E(ad) = −42.43 kJ/mol), and E4 (E(ad) = −28.73 kJ/mol). Various electronic parameters such as dipole moment, molecular electrostatic potential analysis, frontier molecular orbital analysis, Q(NBO), global descriptor of reactivity, and density of states are also estimated in order to understand the unique interaction mechanism. The results of these analyses suggested that Zn decoration on B(12)P(12) significantly favors CO(2) gas adsorption, and a maximum charge separation is also noted when CO(2) is adsorbed on the Zn–B(12)P(12) nanocages. Therefore, the Zn-decorated B(12)P(12) nanocages are considered as potential candidates for application in CO(2) sensors.