Interaction of Oxygen With Fe Nanowire-Filled Single-Walled Carbon Nanotubes

Abstract

The interaction of oxygen with Fe nanowire-filled single-walled carbon nanotubes (SWCNT) was investigated using density functional theory calculations. The adsorption energies and stable structures on different adsorption sites on the Fe nanowire-filled SWCNT were obtained and compared with pristine SWCNT. The results show that the oxygen atom adsorbs strongly on a bridge site on the SWCNT surface in all cases, with weaker adsorption energies for the Fe nanowire-filled cases. Meanwhile, the molecular adsorption was enhanced by the presence of Fe while lowering the energy barrier required for dissociation. Thus, filling with Fe enhances the oxygen reduction capabilities of SWCNTs and makes them better catalysts for various applications such us in hydrogen fuel cells.