Hadi Basharnavaz - Department of Chemistry, Faculty of Science, University of Mohaghegh Ardabili, Ardabil, Iran- Young Researchers and Elite Club, Ardebil Branch, Islamic Azad University, Ardebil, Iran
Seyed Hossein Kamali - Department of Chemistry, Faculty of Science, University of Mohaghegh Ardabili, Ardabil, Iran

Based on density functional theory, we studied the adsorption behavior of CH4 moleculeover the pure and Al-doped (7, 0) boron nitride nanotubes (BNNTs). Our results indicated thatthe CH4 molecule physisorbed on the surface of pure (7, 0) BNNTs with an adsorption energy ofabout -0.299 eV, while the adsorption energy rises to -1.180 eV for Al-doped (7, 0) BNNTs.Therefore, these results showed that the Al-doped (7, 0) BNNTs is excellent candidate foradsorption of CH4 molecule. Furthermore, it was observed that the band gap energies of Aldoped(7, 0) BNNTs systems was less than that of the pure (7, 0) BNNTs and doping of Al atomleads to the formation of mid gap impurity states. Therefore, our results revealed that the Aldoped(7, 0) BNNTs is more effective than that of the pure BNNTs in sensing and removing ofthis gas from the atmosphere.

Boron Nitride Nanotubes, Electronic Properties, CH4 Molecule, DFT Calculations, Band Structure, Density of State