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. |
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