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Possible oxygen reduction reactions for graphene edges from first principles

Ikeda, Takashi; Hou, Z.*; Chai, G.-L.*; Terakura, Kiyoyuki*

N-doped carbon-based nanomaterials are attracting a great interest as promising Pt-free electrode catalysts for polymer electrolyte fuel cells (PEFCs). In this computational study, we demonstrate that N-doped graphene edges can exhibit enhanced catalytic activity toward oxygen reduction reactions by controlling their electron-donating and -withdrawing abilities, and basicity, resulting in higher selectivity of 4e$$^{-}$$ reduction via inner and outer sphere electron transfer at edges in acidic conditions, respectively. Our simulations also show that 2e$$^{-}$$ reduction occurs selectively in the presence of pyridinic N next to carbonyl O at zigzag edges. This study thus rationalizes the roles of doped N in graphenelike materials for oxygen reduction reactions.

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Category:Chemistry, Physical

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