Designing Novel Zn-Decorated Inorganic B12P12 Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO2 Sensing Materials
2020
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 (Ead = −75.12 kJ/mol), E2 (Ead = −25.89 kJ/mol), E3 (Ead = −42.43 kJ/mol), and E4 (Ead = −28.73 kJ/mol). Various
electronic parameters such as dipole moment, molecular electrostatic
potential analysis, frontier molecular orbital analysis, QNBO, 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.
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