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学科主题物理化学
Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study
Yu, Liang2; Pan, Xiulian2; Cao, Xiaoming1; Hu, P.1; Bao, Xinhe2; PHu; Bao XH(包信和)
关键词Oxygen Reduction Reaction Mechanism Nitrogen-doped Graphene Density Functional Theory Catalysis Reaction Kinetics
刊名JOURNAL OF CATALYSIS
2011-08-15
ISSN待补充
DOI10.1016/j.jcat.2011.06.015
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
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
英文摘要Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study; 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.
语种英语
WOS记录号WOS:000294525700019
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/115504
专题中国科学院大连化学物理研究所
通讯作者PHu; Bao XH(包信和)
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
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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.,...&包信和.(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.
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