The AIM, RDG, NBO, Quantum and Structural Study of Adsorption of Phosgene Gas on the Surface of Pristine and Al, P Doped Ga12N12 Nano Cluster: A DFT Method

Hosseini, P.; Rezaei Sameti, Mahdi

doi:10.33945/SAMI/CHEMM.2019.5.4

Document Type : Original Article

Authors

Department of Applied Chemistry, Faculty of Science, Malayer University, Malayer, 65174, Iran

10.33945/SAMI/CHEMM.2019.5.4

Abstract

The main objective of this work is to study the sensivity of pristine, Al, P and Al & P doped Ga12N12 to adsorb phosgene (COCl₂) molecule. The interaction of COCl₂ from O, C and Cl sites on the surface of Ga12N12 is investigated by applying the density functional theory (DFT) at the cam-B3LYP/6-31G(d) level of theory. The geometrical and electrical structures, quantum descriptive, thermodynamic parameters, solvent effect, atom in molecule theory (AIM), natural bond orbital (NBO), and the reduced density gradient (RDG) are calculated at the above level of theory. The calculated results indicate that the adsorption of COCl₂ on the surface of pristine and Al, P and Al & P doped Ga12N12 is exothermic, as well as Al-doped Ga12N12 is more favorable than P and Al & P doped. The recovery time results for adsorption of COCl₂from O site on the surface of Ga12N12, Al-Ga11N12, Ga12N11P and Al-Ga11N11P are 0.103, 4.69×10^-7, 3.81×10^-12 and 4.31×10^-7 respectively. As a result, these nanoclusters can be used as sensor devices toward COCl₂ molecule.
The deformation energy results reveal that the structural change of Ga12N12 and COCl₂at all adsorption states are not significant. The AIM, RDG and NBO results demonstrate that the intermolecular interaction from O site of COCl₂ on the surface of pristine, Al, P and Al & P doped Ga12N12 is stronger than C and Cl atoms sites of COCl₂ as it is an electrostatic attractive type.

The main objective of this work is to study the sensivity of pristine, Al, P and Al & P doped Ga12N12 to adsorb phosgene (COCl₂) molecule. The interaction of COCl₂ from O, C and Cl sites on the surface of Ga12N12 is investigated by applying the density functional theory (DFT) at the cam-B3LYP/6-31G(d) level of theory. The geometrical and electrical structures, quantum descriptive, thermodynamic parameters, solvent effect, atom in molecule theory (AIM), natural bond orbital (NBO), and the reduced density gradient (RDG) are calculated at the above level of theory. The calculated results indicate that the adsorption of COCl₂ on the surface of pristine and Al, P and Al & P doped Ga12N12 is exothermic, as well as Al-doped Ga12N12 is more favorable than P and Al & P doped. The recovery time results for adsorption of COCl₂from O site on the surface of Ga12N12, Al-Ga11N12, Ga12N11P and Al-Ga11N11P are 0.103, 4.69×10^-7, 3.81×10^-12 and 4.31×10^-7 respectively. As a result, these nanoclusters can be used as sensor devices toward COCl₂ molecule.

Graphical Abstract

Keywords

Main Subjects

Physical and Theoretical chemistry

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Chemical Methodologies

The AIM, RDG, NBO, Quantum and Structural Study of Adsorption of Phosgene Gas on the Surface of Pristine and Al, P Doped Ga12N12 Nano Cluster: A DFT Method

References

References

Volume 3, Issue 5
September and October 2019
Pages 543-561

The AIM, RDG, NBO, Quantum and Structural Study of Adsorption of Phosgene Gas on the Surface of Pristine and Al, P Doped Ga12N12 Nano Cluster: A DFT Method

References

References

Volume 3, Issue 5September and October 2019Pages 543-561

Volume 3, Issue 5
September and October 2019
Pages 543-561