Journal
CHEMICAL PHYSICS LETTERS
Volume 492, Issue 1-3, Pages 131-136Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2010.04.050
Keywords
-
Funding
- Program for New Century Excellent Talents in University (NCET)
Ask authors/readers for more resources
Nitrogen-doped (N-doped) single wall nanotubes (SWNTs) have recently been shown to have good catalytic reactivity towards oxygen reduction reaction (ORR). We used density functional theory calculations to explore reaction paths for facile oxygen dissociation on modified SWNTs, including nitrogen doping, Stone-Wales (SW) defects, and a combination of these two. It was found that oxygen dissociation is facilitated on carbon atoms neighboring a nitrogen dopant, with the dissociation barrier reduced from 2 eV to 0.68 eV. The activation barrier can be further reduced to 0.03 eV in the vicinity of a N-doped SW defect. The reduction in barrier height is explained through the local density of states analysis. (C) 2010 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available