First Principles Simulation of Molecular Oxygen Adsorption on SiC Nanotubes

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.