Efficient Cu Decorated Inorganic B<sub>12</sub>P<sub>12</sub>Nanoclusters for Sensing Toxic COCl<sub>2</sub>Gas: A Detailed DFT Study
Faiza Younas, Muhammad Yasir Mehboob, Khurshid Ayub, Riaz Hussain, Ali Umar, Muhammad Usman Khan, Zobia Irshad, Muhammad Adnan
Abstract
Gas sensing materials have been widely explored recently owing to their versatile environmental and agriculture monitoring applications. Phosgene (COCl 2 ) is a toxic and harmful gas, therefore, a reliable and sensitive technique is required for monitoring its quantity in the atmosphere. In this study, pure as well as copper decorated B[Formula: see text]P[Formula: see text](Cu-BP) nanoclusters were analyzed using DFT method to investigate their specific potential for phosgene gas adsorption. Cu interaction resulted in three optimized geometries S1, S2 and S3 with interaction energies of [Formula: see text]234.52[Formula: see text]kJ/mol, [Formula: see text]214.59[Formula: see text]kJ/mol and [Formula: see text]266.45[Formula: see text]kJ/mol, respectively. In all these three cases, the COCl 2 prefers to interact at the top of the cage. The phosgene molecule (COCl 2 ) interacts with bare nanocage at a distance of 3.22[Formula: see text]Å with interaction energy of [Formula: see text]6.22[Formula: see text]kJ/mol, while the observed interaction energies of phosgene at Cu decorated B[Formula: see text]P[Formula: see text] are [Formula: see text]76.90[Formula: see text]kJ/mol, [Formula: see text]119.03[Formula: see text]kJ/mol and [Formula: see text]29.60[Formula: see text]kJ/mol, respectively. To observe the variations in electronic structure, fermi level, molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs), natural bonding orbital ([Formula: see text]), softness, hardness, chemical potential and electrophilicity are calculated before and after phosgene adsorption. Energy gap reduce significantly after phosgene adsorption from 2.31[Formula: see text]eV, 2.05[Formula: see text]eV and 2.46[Formula: see text]eV to 1.54[Formula: see text]eV, 1.57[Formula: see text]eV and 2.45[Formula: see text]eV, respectively. Results of all analysis suggested that decoration of Cu significantly enhanced the adsorption power of B[Formula: see text]P[Formula: see text] nan-cluster for COCl 2 molecule. Therefore, the Cu-decorated B[Formula: see text]P[Formula: see text] nanocages are considered as potential candidates for application in COCl 2 sensors.