Abstract The harmful nature of the odorous pollutants – ortho-nitrotoluene and ortho-toluidine prompted us to consider them as chief molecules of the ongoing study. The density functional theory (DFT) approach… Click to show full abstract
Abstract The harmful nature of the odorous pollutants – ortho-nitrotoluene and ortho-toluidine prompted us to consider them as chief molecules of the ongoing study. The density functional theory (DFT) approach is used to scrutinise in identifying the ability of the two-dimensional nanomaterial - square-octagon allotrope of arsenic (s/o-As) with respect to the molecules. The structural strength of the fundamental s/o-As nanotube is asserted with the assistance of formation energy and the electronic impressions of the fundamental and chief molecules adsorbed s/o-As nanotube are computed and compared. The energy gap and electron difference density (EDD) of the fundamental s/o-As nanotube are perceived to be modified upon the adsorption of the chief molecules at three distinct regions – inner, octa-vacancy, and tetra-vacancy. Besides, the reckoned surface adsorption fingerprints of the chief molecules on the fundamental nanotube like noble Bader charge transfer, potent physisorption & supreme average band gap changes illuminate the strong applicability of square-octagon arsenene nanotube as a building block in designing a chemiresistive sensor to identify the pollutants – ortho-nitrotoluene and ortho-toluidine.
               
Click one of the above tabs to view related content.