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Reaction Pathway for Oxygen Reduction on MnN4 embedded C60
Last modified: 2014-10-08
Abstract
Metal-coordinated nitrogen-doped C60 is attractive for use in hydrogen fuel cells for oxygen reduction at the cathode. The detailed reaction pathways for oxygen reduction reaction (ORR) on MnN4 embedded C60 (MnN4-C60) is investigated using the dispersion-corrected density functional theory (DFT-D) method. It is found that the MnN4 is the active center for all the possible elementary steps of the ORR. The four-electron OOH dissociation pathway and the O2 direct dissociation path are both the probable paths for ORR on the MnN4-C60. The MnN4-C60 could promote ORR via four kinds of reaction paths and therefore has the novel catalytic activity for ORR comparable to (or even higher than) that of Pt catalysts.
Keywords
Oxygen reduction reaction (ORR); Dispersion-corrected density functional theory (DFT-D); Metal-Nitrogen-doped C60.
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