The synergy effect and reaction pathway in the oxygen reduction reaction on the sulfur and nitrogen dual doped graphene catalyst

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	The synergy effect and reaction pathway in the oxygen reduction reaction on the sulfur and nitrogen dual doped graphene catalyst
	Song, Jian ; Liu, TianFu ; Ali, Sajjad ; Li, Bo ; Su, DangSheng
刊名	CHEMICAL PHYSICS LETTERS
	2017-06-01
卷号	677 页码:65-69
关键词	ORR Doping Spin density
ISSN号	0009-2614
通讯作者	Li, B ; Su, DS (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Peoples R China.
中文摘要	The first-principle calculations are performed to explore the synergy effects between two dopants (N, S) and the detailed reaction pathway of oxygen reduction reaction (ORR) on the graphene catalysts. The co-doping N and S induces the significant spin density and has a strong chemical bonding with oxygen molecule which is not observed on the mono-doped cases. Three different reaction pathways are revealed from the calculations. Due to the large barrier of the O-O breaking, the hydrogenation of the adsorbed oxygen molecule is kinetically more favorable. The free energy change of reaction under different electrode potential is also evaluated. (C) 2017 Elsevier B.V. All rights reserved.
学科主题	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
收录类别	SCI
资助信息	NSFC [21573255, 51521091, 21133010]; "Strategic Priority Research Program" of the Chinese Academy of Sciences [XDA09030103]; Institute of Metal Research [Y3NBA211A1]; State Key Laboratory of Catalytic Materials and Reaction Engineering (RIPP, SINOPEC); Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund
语种	英语
公开日期	2017-08-17
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/78118]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	Song, Jian,Liu, TianFu,Ali, Sajjad,et al. The synergy effect and reaction pathway in the oxygen reduction reaction on the sulfur and nitrogen dual doped graphene catalyst[J]. CHEMICAL PHYSICS LETTERS,2017,677:65-69.
APA	Song, Jian,Liu, TianFu,Ali, Sajjad,Li, Bo,&Su, DangSheng.(2017).The synergy effect and reaction pathway in the oxygen reduction reaction on the sulfur and nitrogen dual doped graphene catalyst.CHEMICAL PHYSICS LETTERS,677,65-69.
MLA	Song, Jian,et al."The synergy effect and reaction pathway in the oxygen reduction reaction on the sulfur and nitrogen dual doped graphene catalyst".CHEMICAL PHYSICS LETTERS 677(2017):65-69.