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Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study
文献类型：期刊论文
| 作者 | Yu, Liang2; Pan, Xiulian2; Cao, Xiaoming1; Hu, P.1; Bao, Xinhe2 |
| 刊名 | journal of catalysis
 |
| 出版日期 | 2011-08-15 |
| 卷号 | 282期号:1页码:183-190 |
| 关键词 | Oxygen reduction reaction mechanism Nitrogen-doped graphene Density functional theory Catalysis Reaction kinetics |
| ISSN号 | 待补充 |
| 产权排序 | 1,1 |
| 通讯作者 | phu ; 包信和 |
| 中文摘要 | oxygen reduction reaction mechanism on nitrogen-doped graphene: a density functional theory study |
| 英文摘要 | nitrogen-doped graphene (n-graphene) was reported to exhibit a good activity experimentally as an electrocatalyst of oxygen reduction reaction (orr) on the cathode of fuel cells under the condition of electropotential of similar to 0.04 v (vs. nne) and ph of 14. this material is promising to replace or partially replace the conventionally used pt. in order to understand the experimental results. orr catalyzed by n-graphene is studied using density functional theory (dft) calculations under experimental conditions taking the solvent, surface adsorbates, and coverages into consideration. two mechanisms, i.e., dissociative and associative mechanisms, over different n-doping configurations are investigated. the results show that n-graphene surface is covered by o with 1/6 monolayer, which is used for reactions in this work. the transition state of each elementary step was identified using four different approaches, which give rise to a similar chemistry. a full energy profile including all the reaction barriers shows that the associative mechanism is more energetically favored than the dissociative one and the removal of o species from the surface is the rate-determining step. (c) 2011 elsevier inc. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, physical ; engineering, chemical |
| 研究领域[WOS] | chemistry ; engineering |
| 关键词[WOS] | initio molecular-dynamics ; transition-metal surfaces ; total-energy calculations ; augmented-wave method ; membrane fuel-cells ; basis-set ; carbon ; pt(111) ; catalysts ; water |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000294525700019 |
| 公开日期 | 2012-07-09 |
| 源URL | [http://159.226.238.44/handle/321008/115504]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Queens Univ Belfast, Sch Chem & Chem Engn, Belfast BT9 5AG, Antrim, North Ireland 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu, Liang,Pan, Xiulian,Cao, Xiaoming,et al. Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study[J]. journal of catalysis,2011,282(1):183-190. |
| APA | Yu, Liang,Pan, Xiulian,Cao, Xiaoming,Hu, P.,&Bao, Xinhe.(2011).Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study.journal of catalysis,282(1),183-190. |
| MLA | Yu, Liang,et al."Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study".journal of catalysis 282.1(2011):183-190. |
入库方式： OAI收割
来源：大连化学物理研究所
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