Abstract
Thiophene adsorption on pristine (6,0) aluminum nitride nanotubes was studied by using density functional theory calculations, by means of B3LYP and M06-L functionals. We present the nature of the thiophene interaction in different sites of the nanotube. Adsorption energies corresponding to adsorption of thiophene are calculated to be in the range −18.90 to −21.06 kJ mol− 1. It has been shown that the thiophene molecule has a weak physical adsorption on the pristine models due to weak Van der Waals interaction between the nanotubes and thiophene molecule. The charge transfer between thiophene and the AlNNT is minimal and the electronic properties of the nanotubes are not affected by the thiophene adsorption. Also, with change of tube type, more efficient binding could not be achieved. The results indicate that transition metal nanoclusters are more suitable catalyst with respect to nontransition metal nanotubes in the petroleum industry.
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