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学科主题: 物理化学
题名: The oxygen adsorption and oxygen reduction reaction mechanism on nitrogen doped graphene: a first-principles study
作者: Yu L(于良) ;  Pan XL(潘秀莲) ;  Li WX(李微雪) ;  Hu PJ(胡培君) ;  Bao XH(包信和)
会议名称: 4th International Symposium on Carbon for Catalysis
会议日期: 2010-11-7
出版日期: 2010-11-07
会议地点: 中国
通讯作者: 包信和
部门归属: 五室
主办者: 大连化物所
摘要: Nitrogen doped graphene (N-graphene) has been reported possessing significant oxygen reduction reaction (ORR) activity in recent years. However, how the activity depends on the distribution configuration of nitrogen and doping concentration are still ambiguous, and the ORR mechanism on N-graphene and the rate-determining steps are not figured out. The adsorption energy of Oads species on the surface in contrast with that on Pt can be used to approximately describe the ORR activity.[1,2] Using density functional calculations (VASP), we find that on N-graphene with 9%~20% doping concentration the dissociative adsorption energy of dioxygen is comparable with that on Pt. The change on adsorption energy in variation with N concentration is dominated by the electrostatic force between the oxygen atom and the adsorption-site carbon atom. Too low (<9%) or high (>20%) nitrogen concentration will depress the electrostatic force of C-O adsorption bond and weaken the adsorption because the oxygen atom will withdraw fewer electrons from the surface. The ORR mechanism on N-graphene surface is investigated taking the practical experimental conditions into account, in electropotential of 0.04V(NHE) and pH of 14, we find that dioxygen is reduced to OH- predominantly in the associative mechanism, rather than the dissociative mechanism and the reaction rate is determined by the removal of Oads from the surface.
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/114534
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Yu L,Pan XL,Li WX,et al. The oxygen adsorption and oxygen reduction reaction mechanism on nitrogen doped graphene: a first-principles study[C]. 见:4th International Symposium on Carbon for Catalysis. 中国. 2010-11-7.
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