Year-end Sale % OFF 
Abstract
We study the binding of molecular oxygen to a (5, 0) single walled SiC nanotube, by means of density functional calculations. The center of a hexagon of silicon and carbon atoms in sites on SiCNT surfaces is the most stable adsorption site for O2 molecule, with a binding energy of −38.22 eV and an average Si–O binding distance of 1.698 Å. We have also tested the stability of the O2–adsorbed SiCNT/CNT with ab initio molecular dynamics simulation which have been carried out at room temperature. Furthermore, the adsorption of O2 on the single walled carbon nanotubes has been investigated. Our first-principles calculations predict that the O2 adsorptive capability of silicon carbide nanotubes is much better than that of carbon nanotubes. This might have potential for gas detection and energy storage.
Published Version
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.
