Abstract
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 −0.83eV, 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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
