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このアイテムの引用には次の識別子を使用してください:
http://hdl.handle.net/10119/9207
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| タイトル: | First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron: Analysis of catalytic activity for the oxygen reduction reaction |
| 著者: | Huang, Sheng-Feng
Terakura, Kiyoyuki
Ozaki, Taisuke
Ikeda, Takashi
Boero, Mauro
Oshima, Masaharu
Ozaki, Jun-ichi
Miyata, Seizo |
| 発行日: | 2009-12-08 |
| 出版者: | American Physical Society |
| 誌名: | Physical Review B |
| 巻: | 80 |
| 号: | 23 |
| 開始ページ: | 235410-1 |
| 終了ページ: | 235410-12 |
| DOI: | 10.1103/PhysRevB.80.235410 |
| 抄録: | Recent studies suggest that the carbon-alloy catalyst with doped nitrogen may be a powerful candidate for cathode catalyst of fuel cell. In this paper, we aim to clarify the microscopic mechanisms of the enhancement in the catalyst activity caused by nitrogen doping using a simple graphene cluster model. Our analysis is based on the density-functional electronic-structure calculations. We analyze modifications in the electronic structures and the energetical stability for some different configurations of N doping. We extend the analysis to the case of codoping of nitrogen and boron and propose two possible scenarios explaining the further enhancement of catalytic activity by N and B codoping. |
| Rights: | Sheng-Feng Huang, Kiyoyuki Terakura, Taisuke Ozaki, Takashi Ikeda, Mauro Boero, Masaharu Oshima, Jun-ichi Ozaki, and Seizo Miyata, Physical Review B, 80(23), 2009, 235410-1-235410-12. Copyright 2009 by the American Physical Society. http://dx.doi.org/10.1103/PhysRevB.80.235410 |
| URI: | http://hdl.handle.net/10119/9207 |
| 資料タイプ: | publisher |
| 出現コレクション: | z4-10-1. 雑誌掲載論文 (Journal Articles)
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このアイテムのファイル:
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| Phys.Rev.B_80-235410(09).pdf | | 2095Kb | Adobe PDF | 見る/開く |
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