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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 4
BKCSDE 35(4)
April 20, 2014 

Remove of Sulphate Ion from Environmental Systems by using AlN Nanotubes
Mohammad T. Baei*, Saeedeh Hashemian, Parviz Torabi, Farzaneh Hosseini
Aluminum nitride nanotube, Adsorbent, Sulphate, DFT
The adsorption behavior of the sulphate (SO4 2−) on the external surface of (5,0), (8,0), and (10,0) zigzag AlNNTs was studied by using density functional calculations. Adsorption energies in the nanotubes are about −8.59, −8.04, −8.60 eV with a charge transfer of 0.59, 0.48, 0.56|e| from the sulphate ion to the nanotubes, respectively. The adsorption energies indicated that sulphate ion can be absorbed strongly on the nanotubes. Therefore, these nanotubes can be used for adsorption of sulphate ion from the environmental systems. It was found that diameter of the AlNNTs has slight role in the adsorption of sulphate ion. The electronic properties of the nanotubes showed notable changes upon the adsorption process.
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