Applied Surface Science, Vol.370, 6-10, 2016
Adsorption and dissociation of O-2 on Ni-doped (5,5) SWCNT: A DFT study
The effect of nickel doping on the adsorption and dissociation of the O-2 molecule on a (5, 5) single-walled carbon nanotube (SWCNT) is investigated using first-principles density functional theory calculations in company with the nudged elastic band (NEB). Our calculated results show that nickel doping can make it much easier for oxygen adsorbed on the SWCNT, and the chemisorption energy is high enough to alter the O-O bond. What's more, the activation barrier for oxygen dissociation is lowered to 0.399 eV through nickel doping, which is much lower than Pt doped CNT. Our work have done here would be of help to develop platinum-free oxygen reduction reaction catalysts based on SWCNTs. (C) 2016 Elsevier B.V. All rights reserved.