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; 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.
	2017-06-01
发表期刊	CHEMICAL PHYSICS LETTERS
ISSN	0009-2614
卷号	677 页码:65-69
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.; 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.
部门归属	[song, jian ; liu, tianfu ; ali, sajjad ; li, bo ; su, dangsheng] chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china
关键词	Orr Doping Spin Density
学科领域	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
资助者	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
收录类别	SCI
语种	英语
WOS记录号	WOS:000401389400011
引用统计	被引频次：29[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/78118
专题	中国科学院金属研究所
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.
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.,...&Su, DS .(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.