A first-principles study of the adsorption behavior of CO on Al- and Ga-doped single-walled BN nanotubes

作者：Peyghan Ali Ahmadi; Soltani Alireza^*; Pahlevani Amin Allah; Kanani Yaser; Khajeh Soheila

来源：Applied Surface Science, 2013, 270: 25-32.

DOI：10.1016/j.apsusc.2012.12.008

• Adsorption
• BNNT
• CO
• Metal doping
• Chemisorptions

First-principles computations have been applied to scrutinize the adsorption behavior of CO molecule on the external surface of H-capped aluminum- and gallium-doped (6, 0), (8, 0) zigzag and (5, 5) armchair single-walled BN nanotubes (SWBNNTs). Binding energy corresponding to the most stable configuration of CO on the gallium-doped (6, 0) BNNT is found to be -0.83 eV, which is high typical sensitivity to CO molecule. Our results indicate that both Al- and Ga-doping can notably enhance the adsorption energy of CO/BNNTs complexes. Our electronic results reveal that there is a notable orbital hybridization among two species in adsorption process being an evidence of strong interaction. For the CO/BNNTs complexes, the energy gaps, NBO, dipole moments, natural atomic orbital occupancies and global indices are computed. Finally, we reported a novel type of toxic gas sensor that can be used for detecting the presence of CO molecule.

• 出版日期2013-4-1