Possible oxygen reduction reactions for graphene edges from first principles
池田 隆司; Hou, Z.*; Chai, G.-L.*; 寺倉 清之*
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.
使用言語 : English
掲載資料名 : Journal of Physical Chemistry C
: 118
: 31
ページ数 : p.17616 - 17625
発行年月 : 2014/08
出版社名 : American Chemical Society
特許データ :
論文URL :
キーワード : oxygen reduction reactions; graphene; first principles calculations
使用施設 :
広報プレスリリース :
受委託・共同研究相手機関 :
登録番号 : AA20140185
抄録集掲載番号 : 42001091
論文投稿番号 : 14735
Accesses  (From Jun. 2, 2014)
- Accesses
分野:Chemistry, Physical
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