DFT and MD study of adsorption sensitivity of aluminium phosphide nanotube towards some air pollutant gas molecules. Issue 9 (13th June 2017)

• Record Type: Journal Article
• Authors: Zaboli, Maryam; Raissi, Heidar
• Is Part Of: Molecular simulation. Volume 43:Issue 9(2017)
• Page Start: 675
• Page End: 690
• Publication Date: 2017-06-13
• Subjects: Molecular dynamics simulation -- aluminium phosphide nanotube -- pollutant gases -- DFT calculations -- density of state; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2017.1295453
• Languages: English
• ISSNs: 0892-7022

Abstract

Abstract: To investigate the adsorption behaviour of CS2, CO2, SO2, H2 Se and H2 S gas molecules on the external surface of (6, 0) single-walled aluminium phosphide nanotube (AlPNT), the density functional theory (DFT) calculations at the B3LYP level of theory are performed. The partial densities of states (PDOS) for the SO2 molecule, the S and O atoms of SO2 molecule before and after adsorption on the surface of AlPNT have been plotted. The vibrational frequencies and physical properties such as chemical potential, chemical hardness, dipole moment and chemical electrophilicity of all studied complexes have been systematically investigated. The electron density and the Laplacian of the electron density for bond critical points have been examined by the AIM theory. Also the molecular dynamics (MD) simulations of two complexes with the minimum and maximum negative interaction energies that is: AlPNT/CO2 and AlPNT/SO2 complexes, respectively, have been considered.