Adsorption of Aniline Toxic Gas on a BeO Nanotube

Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward aniline (C۶H۵ NH۲) molecule by using Density Functional Theory (DFT) calculations at the B۳LYP/۶-۳۱G (d) level, and it was found that the adsorption energy (Ead) of aniline on the pristine nanotubes is about -۱۹.۰۶kcal/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 -۸.۶۱kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) 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.

کلیدواژه ها:

sensor ، Nanotube ، DFT ، Aniline