O2 activation on the outer surface of carbon nanotubes modified by encapsulated iron clusters

Abstract

Using first-principles calculations, the structural, magnetic, and electronic properties of the (6, 6) single-walled carbon nanotubes (SWCNT) with the confined small Fe cluster are systematically studied. We find that Fe–C interactions can induce the transfer of the electrons from the confined Fe to the carbon surface of the SWCNT considerably, and consequently the reduction of the local work function of the region in contact with the Fe. The charging of the carbon surface and the reduction of the work function make the adsorption of the O2 molecule much more energetically favorable on the outer surface of the SWCNT. Furthermore, the energy barrier of the rate-determining step, i.e., the approaching of the O2 towards the modified carbon surface, for the O2 dissociation is less than 0.8eV, indicating that the process can proceed readily at room temperature.