Active sites and mechanisms for oxygen reduction reaction on nitrogen-doped carbon alloy catalysts; Stone-Wales defect and curvature effect
窒素ドープカーボンアロイ触媒での酸素還元反応の活性点と反応機構; Stone-Wales欠陥と曲率効果
Chai, G.-L.*; Hou, Z.*; Shu, D.-J.*; 池田 隆司; 寺倉 清之*
Chai, G.-L.*; Hou, Z.*; Shu, D.-J.*; Ikeda, Takashi; Terakura, Kiyoyuki*
Carbon alloy catalysts (CACs) are promising catalysts for oxygen reduction reaction (ORR) to substitute Pt. However, despite extensive studies on CACs the reaction sites and mechanisms for ORR are still in controversy. Herein, we present rather general consideration on possible ORR mechanisms for various structures in nitrogen doped CACs based on the first principles calculations. Our study indicates that only a particular structure of a nitrogen pair doped Stone-Wales defect provides a good active site. The ORR activity of this structure can be tuned by the curvature around the active site, which makes its limiting potential approaching the maximum limiting potential (0.80 V) in the volcano plot for the ORR activity of CACs. The calculated results can be compared with the recent experimental ones of the half wave potential for CAC systems that range from 0.60 V to 0.80 V in the reversible-hydrogen-electrode scale.
使用言語 : English
掲載資料名 : Journal of the American Chemical Society
: 136
: 39
ページ数 : p.13629 - 13640
発行年月 : 2014/10
出版社名 : American Chemical Society
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論文URL :
キーワード : no keyword
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受委託・共同研究相手機関 :
登録番号 : AA20140267
抄録集掲載番号 : 42001293
論文投稿番号 : 14932
Accesses  (From Jun. 2, 2014)
- Accesses
分野:Chemistry, Multidisciplinary
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