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题名: The synergy effect and reaction pathway in the oxygen reduction reaction on the sulfur and nitrogen dual doped graphene catalyst
作者: Song, Jian;  Liu, TianFu;  Ali, Sajjad;  Li, Bo;  Su, DangSheng
发表日期: 2017-6-1
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.
刊名: CHEMICAL PHYSICS LETTERS
Appears in Collections:中国科学院金属研究所_期刊论文

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Recommended Citation:
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.

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