Author/Authors :
Noei, Maziar Department of Chemistry - College of Chemical Engineering - Mahshahr Branch - Islamic Azad University, Mahshahr , Ebrahimikia, Maryam Department of Chemistry - College of Chemistry - Yadegar-e- Imam Khomeini (RAH) Branch - Islamic Azad University, Tehran , Department of Chemistry - College of Chemistry - Gachsaran Branch - Islamic Azad University, Gachsaran , Khodaverdi, Mahnaz Department of Chemistry - College of Chemistry - Gachsaran Branch - Islamic Azad University, Gachsaran , Salari, Ali Akbar Department of Chemistry - College of Chemistry - Yadegar-e- Imam Khomeini (RAH) Branch - Islamic Azad University, Tehran , Ahmadaghaei, Nastaran Department of Chemistry - College of Chemistry - Yadegar-e- Imam Khomeini (RAH) Branch - Islamic Azad University, Tehran
Abstract :
The adsorption behavior of ethyl acetylene
(C4H6) molecule with external surface of (5, 0), zigzag
aluminum nitride nanotube (AlNNT) was studied using
density functional calculation, and it was found that the
adsorption energy (Ead) of ethyl acetylene on the surface of
pristine nanotubes is about -10.85 kcal/mol. However,
when nanotubes have been doped with a P atom, the adsorption
energy of ethyl acetylene molecule was decreased.
Calculation showed when the nanotube is doped by P atom,
the adsorption energy range is about -8.05 to -10.64
kcal/mol, and the amount of HOMO/LUMO energy gap
(Eg) will reduce significantly. Pristine AlNNT is a suitable
adsorbent for ethyl acetylene and can be used in separation
processes or adsorption of ethyl acetylene toxic gas from
environmental systems. Also the AlNNT doped by P in the
presence of ethyl acetylene, an electrical signal is generated
directly and therefore can potentially be used for ethyl
acetylene toxic gas sensors for detection in environmental
systems.
Keywords :
Sensor , Aluminum nitride nanotube , DFT , Ethyl acetylene
