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Effect of Water on the Manifestation of the Reaction Selectivity of Nitrogen-Doped Graphene Nanoclusters toward Oxygen Reduction Reaction
https://uec.repo.nii.ac.jp/records/9391
https://uec.repo.nii.ac.jp/records/9391aab03d71-fbed-4089-910b-38c32bef7199
名前 / ファイル | ライセンス | アクション |
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acsomega.9b00015 (1.7 MB)
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Creative Commons Attribution 4.0 International license
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2019-10-17 | |||||
タイトル | ||||||
言語 | en | |||||
タイトル | Effect of Water on the Manifestation of the Reaction Selectivity of Nitrogen-Doped Graphene Nanoclusters toward Oxygen Reduction Reaction | |||||
言語 | ||||||
言語 | eng | |||||
キーワード | ||||||
言語 | en | |||||
主題 | Cluster chemistry | |||||
キーワード | ||||||
言語 | en | |||||
主題 | Doping | |||||
キーワード | ||||||
言語 | en | |||||
主題 | Molecules | |||||
キーワード | ||||||
言語 | en | |||||
主題 | Redox reactions | |||||
キーワード | ||||||
言語 | en | |||||
主題 | Selectivity | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
資源タイプ | journal article | |||||
著者 |
Matsuyama, Haruyuki
× Matsuyama, Haruyuki× Akaishi, Akira× Nakamura, Jun |
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抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | We investigated the selectivity of N-doped graphene nanoclusters (N-GNCs) toward the oxygen reduction reaction (ORR) using first-principles calculations within the density functional theory. The results show that the maximum electrode potentials (UMax) for the four-electron (4e–) pathway are higher than those for the two-electron (2e–) pathway at almost all of the reaction sites. Thus, the N-GNCs exhibit high selectivity for the 4e– pathway, that is, the 4e– reduction proceeds preferentially over the 2e– reduction. Such high selectivity results in high durability of the catalyst because H2O2, which corrodes the electrocatalyst, is not generated. For the doping sites near the edge of the cluster, the value of UMax greatly depends on the reaction sites. However, for the doping sites around the center of the cluster, the reaction-site dependence is hardly observed. The GNC with a nitrogen atom around the center of the cluster exhibits higher ORR catalytic capability compared with the GNC with a nitrogen atom in the vicinity of the edge. The results also reveal that the water molecule generated by the ORR enhances the selectivity toward the 4e– pathway because the reaction intermediates are significantly stabilized by water. | |||||
書誌情報 |
en : ACS Omega 巻 4, 号 2, p. 3832-3838, 発行日 2019-02-28 |
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出版者 | ||||||
出版者 | American Chemical Society (ACS) | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 2470-1343 | |||||
DOI | ||||||
関連タイプ | isIdenticalTo | |||||
識別子タイプ | DOI | |||||
関連識別子 | 10.1021/acsomega.9b00015 | |||||
権利 | ||||||
権利情報 | © 2019 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited. | |||||
関連サイト | ||||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.1021/acsomega.9b00015 | |||||
著者版フラグ | ||||||
出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 |