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学科主题: 物理化学
题名: Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study
作者: Yu, Liang2;  Pan, Xiulian2;  Cao, Xiaoming1;  Hu, P.1;  Bao, Xinhe2
通讯作者: PHu ;  包信和
关键词: Oxygen reduction reaction mechanism ;  Nitrogen-doped graphene ;  Density functional theory ;  Catalysis ;  Reaction kinetics
刊名: JOURNAL OF CATALYSIS
发表日期: 2011-08-15
DOI: 10.1016/j.jcat.2011.06.015
卷: 282, 期:1, 页:183-190
收录类别: SCI
文章类型: Article
部门归属: 5
项目归属: 502
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Engineering, Chemical
摘要: Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study
研究领域[WOS]: Chemistry ;  Engineering
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.
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
语种: 英语
WOS记录号: WOS:000294525700019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/115504
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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