| Abstrakt: |
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 B 1 2 P 1 2 (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 − 234.52 kJ/mol, − 214.59 kJ/mol and − 266.45 kJ/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 Å with interaction energy of − 6.22 kJ/mol, while the observed interaction energies of phosgene at Cu decorated B 1 2 P 1 2 are − 76.90 kJ/mol, − 119.03 kJ/mol and − 29.60 kJ/mol, respectively. To observe the variations in electronic structure, fermi level, molecular electrostatic potential (MEP), frontier molecular orbitals (FMOs), natural bonding orbital ( Q NBO ), softness, hardness, chemical potential and electrophilicity are calculated before and after phosgene adsorption. Energy gap reduce significantly after phosgene adsorption from 2.31 eV, 2.05 eV and 2.46 eV to 1.54 eV, 1.57 eV and 2.45 eV, respectively. Results of all analysis suggested that decoration of Cu significantly enhanced the adsorption power of B 1 2 P 1 2 nan-cluster for COCl2 molecule. Therefore, the Cu-decorated B 1 2 P 1 2 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. [ABSTRACT FROM AUTHOR] |
