Adsorption of Aniline Toxic Gas on a BeO Nanotube

Abstract

<em>Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward aniline (C₆H₅ NH₂) molecule by using Density Functional Theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (E_ad) of aniline on the pristine nanotubes is about -19.06kcal/mol. However, when nanotube has been doped by P and S atoms, </em><em>the adsorption energy of aniline molecule was decreased. The calculation showed that when the nanotube</em><em> is doped by S, The adsorption energy is about -8.61kcal/mol and also the amount of HOMO/LUMO energy gap (E_g) will reduce significantly. As a conclusion, Beryllium oxide nanotube is a suitable </em><em>adsorbent for aniline and can be used in different processes of aniline. It seems that nanotube (BeONT)</em><em> is an appropriate semiconductor after being doped. The doped BeONT in the presence of aniline generates an electrical signal directly and therefore can be potentially used for aniline sensors.</em>