Designing Novel Zn-Decorated Inorganic B12P12 Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO2 Sensing Materials

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 B12P12 nanoclusters to CO2 gas. Herein, a series of systems CO2-Zn-B12P12 (E1-E4) are designed by adsorption of CO2 on Zn-decorated B12P12 nanoclusters, and their electronic properties are explored by density functional theory. Initially, placement of Zn on B12P12 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 CO2 adsorption on a pure B12P12 nanocage delivers one geometry with an adsorption energy of -4.88 kJ/mol. However, the interaction of CO2 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 B12P12 significantly favors CO2 gas adsorption, and a maximum charge separation is also noted when CO2 is adsorbed on the Zn-B12P12 nanocages. Therefore, the Zn-decorated B12P12 nanocages are considered as potential candidates for application in CO2 sensors.