Adsorption of Phosgene Gas on Pristine and Copper-Decorated B₁₂N₁₂ Nanocages: A Comparative DFT Study

Abstract

Nanostructured gas sensors find diverse applications in environmental and agricultural monitoring. Herein, adsorption of phosgene (COCl 2 ) on pure and copper-decorated B 12 N 12 (Cu−BN) is analyzed through density functional theory (DFT) calculations. Adsorption of copper on B 12 N 12 results in two optimized geometries, named Cu@b 66 and Cu@b 64 , with adsorption energies of −193.81 and −198.45 kJ/mol, respectively. The adsorption/interaction energies of COCl 2 on pure BN nanocages are −9.30, −6.90, and −3.70 kJ/mol in G1, G2, and G3 geometries, respectively, whereas the interaction energies of COCl 2 on copper-decorated BN are −1.66 and −16.95 kJ/mol for B1 and B2, respectively. To examine the changes in the properties of pure and Cu−BN nanocages, geometric parameters, dipole moment, Q NBO , frontier molecular orbitals, and partial density of states (PDOS) are analyzed to comprehensively illustrate the interaction mechanism. The results of these parameters reveal that COCl 2 binds more strongly onto copper-doped BN nanocages. Moreover, a higher charge separation is observed in COCl 2 −Cu−BN geometries as compared to copper-decorated BN geometries. Therefore, these nanocages may be considered as potential candidates for application in phosgene sensors.

Designing Triphenylamine‐Configured Donor Materials with Promising Photovoltaic Properties for Highly Efficient Organic Solar Cells

“…In this report all calculations are performed by using Gaussian 09, Revision D. 01 software package and results are visualized through Gauss View 5.0 program . Initially, the reference R molecule is geometrically optimized on four different functionalities like B3LYP , ωB97XD , MPW1PW91 and CAM‐B3LYP with 6–31G (d,p) level of DFT . Time‐dependent density functional theory calculations are also performed for reference R at the same above‐mentioned functionalities with the same basis set for stimulating absorption spectra.…”

“…[54] Initially, the reference R molecule is geometrically optimized on four different functionalities like B3LYP, [55] ωB97XD, [56] MPW1PW91 [57] and CAM-B3LYP [58] with 6-31G (d,p) level of DFT. [37,[59][60][61][62][63][64][65][66][67][68][69][70] Time-dependent density functional theory calculations are also performed for reference R at the same above-mentioned functionalities with the same basis set for stimulating absorption spectra. The calculated l max for R on four above mentioned functionalities with the same basis set in solvent phase is 404.54, 333.94, 391.41 and 337.80 nm while in the gas phase is 397.02, 329.32, 384.16 and 332.73 nm respectively.…”

Efficient Molecular Modelling of Butterfly-Shaped Hole Transport Materials With Remarkable Photovoltaic Properties For High-Performance Organic Solar Cells

“…Density of states (DOS) analysis has been done to unveil the position of frontier molecule orbitals 17,18,26,[29][30][31][32][33][34] . This analysis is also useful for locating the HOMO and LUMO densities on a molecule.…”

Designing spirobifullerene core based three‐dimensional cross shape acceptor materials with promising photovoltaic properties for high‐efficiency organic solar cells

“…To support the FMO, DOS analysis is performed at DFT/MP1PW91/6-31G(d,p). [38,39] DOS helps to demonstrate the facts discussed in FMO diagrams. It is evident from Figure 5 that HOMO density spreads significantly on the core unit and slightly on the acceptor group, but LUMO is only present on acceptor end-capped moiety (in the case of R).…”