Promoting mechanism of N-doped single-walled carbon nanotubes for O 2 dissociation and SO 2 oxidation

Abstract Although heteroatom doping in carbon based catalysts have recently received intensive attentions, the role of the intrinsically porous structure of practical carbon materials and their potential synergy with doping atoms are still unclear. To investigate the complex effects, a range of N-doped single-walled carbon nanotubes (SWCNTs) were used to investigate their potential use for O 2 dissociation and the subsequent SO 2 oxidation using density functional theory. It is found that graphite N doping can synergize with the outer surface of SWCNTs to facilitate the dissociation of O 2 . The barrier for the dissociation on dual graphite N-doped SWCNT-(8, 8) is as low as 0.3 eV, and the subsequent SO 2 oxidation is thermodynamically favorable and kinetically feasible. These results spotlight on developing promising carboncatalyst via utilization of porous gemometry and heteroatom-doping of carbon materials simultaneously.