期刊
CHEMICAL PHYSICS LETTERS
卷 677, 期 -, 页码 65-69出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2017.03.088
关键词
ORR; Doping; Spin density
资金
- 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
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.
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