Enhanced Oxygen Reduction Reactions in Fuel Cells on H-Decorated and B-Substituted Graphene

CORC > 物理研究所 > 物理所公开发表论文 > 期刊论文

	Enhanced Oxygen Reduction Reactions in Fuel Cells on H-Decorated and B-Substituted Graphene
	Kong, XK ; Chen, QW ; Sun, ZY
刊名	CHEMPHYSCHEM
	2013
卷号	14 期号:3 页码:514
关键词	density functional calculations graphene oxygen reduction reaction spin density surface analysis
ISSN号	1439-4235
通讯作者	Chen, QW (reprint author), Chinese Acad Sci, Hefei Inst Phys Sci, Beijing 100864, Peoples R China.
中文摘要	In the light of recent experimental research on the oxygen reduction reaction (ORR) with carbon materials doped with foreign atoms, we study the performance of graphene with different defects on this catalytic reaction. In addition to the reported N-graphene, it is found that H-decorated and B-substituted graphene can also spontaneously promote this chemical reaction. The local high spin density plays the key role, facilitating the adsorption of oxygen and OOH, which is the start of ORR. The source of the high spin density for all of the doped graphene is attributed to unpaired single electrons. Meanwhile, the newly formed CH covalent bond introduces a higher barrier to the p electron flow, leading to more localized and higher spin density for H-decorated graphene. At the same time, larger structural distortion should be avoided, which could impair the induced spin density, such as for P-substituted graphene.
资助信息	National Natural Science Foundation (NSFC) [21071137, U1232211]
语种	英语
公开日期	2014-01-16
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/56968]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Kong, XK,Chen, QW,Sun, ZY. Enhanced Oxygen Reduction Reactions in Fuel Cells on H-Decorated and B-Substituted Graphene[J]. CHEMPHYSCHEM,2013,14(3):514.
APA	Kong, XK,Chen, QW,&Sun, ZY.(2013).Enhanced Oxygen Reduction Reactions in Fuel Cells on H-Decorated and B-Substituted Graphene.CHEMPHYSCHEM,14(3),514.
MLA	Kong, XK,et al."Enhanced Oxygen Reduction Reactions in Fuel Cells on H-Decorated and B-Substituted Graphene".CHEMPHYSCHEM 14.3(2013):514.