Efficient Cu Decorated Inorganic B12P12 Nanoclusters for Sensing Toxic COCl2 Gas: A Detailed DFT Study

Gas sensing materials have been widely explored recently owing to their versatile environmental and agriculture monitoring applications. Phosgene (COCl2) 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 B12P12(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 -234.52kJ/mol, -214.59kJ/mol and -266.45kJ/mol, respectively. In all these three cases, the COCl2 prefers to interact at the top of the cage. The phosgene molecule (COCl2) interacts with bare nanocage at a distance of 3.22 angstrom with interaction energy of -6.22kJ/mol, while the observed interaction energies of phosgene at Cu decorated B12P12 are -76.90kJ/mol, -119.03kJ/mol and -29.60kJ/mol, respectively. To observe the variations in electronic structure, fermi level, molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs), natural bonding orbital (QNBO), softness, hardness, chemical potential and electrophilicity are calculated before and after phosgene adsorption. Energy gap reduce significantly after phosgene adsorption from 2.31eV, 2.05eV and 2.46eV to 1.54eV, 1.57eV and 2.45eV, respectively. Results of all analysis suggested that decoration of Cu significantly enhanced the adsorption power of B12P12 nan-cluster for COCl2 molecule. Therefore, the Cu-decorated B12P12 nanocages are considered as potential candidates for application in COCl2 sensors. Phosgene (COCl2) is a toxic and harmful gas, therefore, a reliable and sensitive technique is required for monitoring its quantity in atmosphere. In this study, pure as well as copper decorated B12P12 (Cu-BP) nano-clusters were analyzed using DFT method to investigate their specific potential for phosgene gas adsorption. The Cu-decorated B12P12 nanocages are considered as potential candidates for application in COCl2 sensors.

Automated summary

Gas sensing materials have been widely explored recently due to their versatile applications in environmental and agriculture monitoring. Phosgene (COCl2) is a toxic gas, and in this study, pure and copper decorated B12P12 (Cu-BP) nano-clusters were analyzed using DFT method for phosgene gas adsorption. The results showed that Cu decoration significantly enhanced the adsorption power of the nanoclusters for COCl2 molecule.