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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
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume677Pages:65-69
AbstractThe 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.
description.department[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
KeywordOrr Doping Spin Density
Subject AreaChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNSFC [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
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/78118
Collection中国科学院金属研究所
Corresponding AuthorLi, B; Su, DS (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Peoples R China.
Recommended Citation
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.
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