Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 5, Issue 3, Pages 452-456Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz402717r
Keywords
-
Categories
Funding
- Chemical Sciences Research Programs, Office of Basic Energy Sciences, U.S. Department of Energy [DE-FG02-09ER16093]
Ask authors/readers for more resources
The detailed reaction pathways for oxygen reduction on FeN4 embedded graphene have been investigated using density functional theory transition-state calculations. Our first-principles calculation results show that all of the possible ORR elementary reactions could take place within a small region around the embedded FeN4 complex. It is predicted that the kinetically most favorable reaction pathway for ORR on the FeN4 embedded graphene would be a four-electron OOH dissociation pathway, in which the rate-determining step is found to be the OOH dissociation reaction with an activation energy of 0.56 eV. Consequently, our theoretical study suggests that nonprecious FeN4 embedded graphene could possess catalytic activity for ORR comparable to that of precious Pt catalysts.
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