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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) ;  PeijunHu ;  Bao XH(包信和)
会议名称: CarbonCat IV 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
其他题名: 在Ni沉积的石墨表面氧吸附和还原的反应机理第一性密度泛函理论研究
通讯作者: 包信和
部门归属: 五室
主办者: 中科院大连化物所
摘要: Nitrogen doped graphene (N-graphene)has been reproted possessing significant oxygen reduction reaction (ORP)activity in recent years. However, how the activity depended on the distribution condiguration of nitrogen and doping concentration are still ambigugous, and the ORP mechanism on N-graphene and the rate-determaing steps are figured out. The adsorption energy of Oads species on the surface in contrast with that on Pt can be used to approximately describe the ORP activity.Using density functional calculationas (VASP),We find that on N-graphene with 9%~20% doping concentration the dissociation adsorption energy of dioxygen is comparable with that on Pt. The change atom and the 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.
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/114480
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:CarbonCat IV 4th international symposium on Carbon for Catalysis. 中国. 2010-11-7.
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