Title: Removal of ethyl acetylene toxic gas from environmental systems using AlN nanotube
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 (E ad) 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 (E g) 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.
Publication Year: 2015
Publication Date: 2015-03-19
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 42
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