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

Based on first-principle calculations, this study shows that the confined small Fe cluster inside the SWCNT can significantly modify the electronic structure of the carbon surface. This drastically facilitates the activation of the adsorbed O2 molecule. The calculated energy barrier (less than 0.8 eV) of the rate-determining step for the O2 dissociation indicates that the process can proceed readily at room temperature.