Adsorption of Aniline Toxic Gas on a BeO Nanotube

摘要

Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward aniline (C_6H_5 NH_2) 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, the adsorption energy of aniline molecule was decreased. The calculation showed that when the nanotube 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 adsorbent for aniline and can be used in different processes of aniline. It seems that nanotube (BeONT) 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.