期刊
JOURNAL OF POWER SOURCES
卷 255, 期 -, 页码 65-69出版社
ELSEVIER
DOI: 10.1016/j.jpowsour.2014.01.008
关键词
Kinetic mechanism; Oxygen reduction reaction (ORR); Density functional theory (DFT); Iron-based catalyst; Nitrogen-doped graphene
资金
- Natural Science Foundation of China [20673135, 50702065]
- Shanxi Natural Science Foundation [2012011020-1]
- Knowledge Innovation Project of Chinese Academy of Science [KJCX2.YW.M10]
Metal-coordinated nitrogen-doped carbons are highly active in promoting electrochemical oxygen reduction reaction (ORR). This study describes in detail the ORR kinetics on FeN4-graphene based on a density functional theory calculation. O-2 molecules chemisorbed on Fe site prefer hydrogenation into OOH species rather than direct breakage of the O-O bond. The subsequent reduction of OOH species into H2O2 has a slightly high barrier (1.13 eV). However, this barrier could be bypassed by hydrogenation dissociation into O and H2O, which displays a low barrier (0.47 eV). Further O -> OH and OH -> H2O reactions are kinetically simple. Throughout the entire ORR, the initial O-2 -> OOH reaction determines the total rate and displays a reaction barrier of 0.62 eV. This kinetic profile suggests that O-2 molecules are inherently favorable for reduction into H2O on FeN4-graphene following a four-electron process. (C) 2014 Elsevier B.V. All rights reserved.
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