Title of article
Adsorption of Aniline Toxic Gas on a BeO Nanotube
Author/Authors
Mohajeri ، Sahar - Islamic Azad University, Ardabil Branch , Kamani ، Mina - Islamic Azad University, Yadegar-e-Imam Khomeini (RAH) Branch , Salari ، Ali Akbar - Islamic Azad University, Yadegar-e-Imam Khomeini (RAH) Branch , Noei ، Maziar - Islamic Azad University, Mahshahr Branch , Ebrahimikia ، Maryam - Islamic Azad University, Yadegar-e-Imam Khomeini (RAH) Branch , Ahmadaghaei ، Nastaran - Islamic Azad University, Yadegar-e-Imam Khomeini (RAH) Branch , Molaei ، Nazanin - Islamic Azad University, Omidiyeh Branch
Pages
6
From page
43
To page
48
Abstract
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 (Ead) 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 (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.
Keywords
Sensor , Nanotube , DFT , Aniline
Journal title
Iranian Journal of Chemistry and Chemical Engineering(IJCCE)
Serial Year
2019
Journal title
Iranian Journal of Chemistry and Chemical Engineering(IJCCE)
Record number
2470271
Link To Document