Grain boundary and curvature enhanced lithium adsorption on carbon

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	Grain boundary and curvature enhanced lithium adsorption on carbon
	Pang ZQ; Shi XH(施兴华); Wei YJ(魏宇杰); Fang DN
刊名	CARBON
	2016
通讯作者邮箱	yujie_wei@lnm.imech.ac.cn ; fangdn@bit.edu.cn
卷号	107 页码:557-563
ISSN号	0008-6223
通讯作者	Wei, YJ (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China. ; Fang, DN (reprint author), Beijing Inst Technol, Inst Adv Struct Technol, Beijing 100081, Peoples R China.
产权排序	[Pang, Zhenqian; Wei, Yujie] Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China; [Shi, Xinghua] Chinese Acad Sci, CAS Ctr Excellence Nanosci, Natl Ctr Nanosci & Technol, CAS Key Lab Nanosyst & Hierarchy Fabricat, Beijing 100190, Peoples R China; [Fang, Daining] Beijing Inst Technol, Inst Adv Struct Technol, Beijing 100081, Peoples R China
中文摘要	While the speculation that graphene may owe double or even higher capacity of lithium adsorption than graphite does remains speculative, there is growing evidence that defects and edges may promote lithium adsorption on graphene and other nanostructured carbon. Here we report a first-principles study on how grain boundary defects in graphene may influence the adsorption of lithium. The adsorption energy for Li atoms trapping in 5-, 7-, and 8-rings is much lower than the counter-part of Li atoms and pristine graphene. Such defective graphene could adsorb more Li atoms, and may reach the speculated ratio of 1: 1 for C-Li adsorption. In a contrast study of lithium on fullerenes of different size, we find that the adsorption energy decreases with increasing size of fullerenes, but does not approach the energy when Li atoms adsorb on flat graphene. The energy in carbon nanotubes, however, converges to the adsorption energy between Li atoms and flat graphene if the radius of carbon nanotubes is sufficiently large. It hence indicates that while curvature plays a role in the enhanced adsorption in fullerenes, the twelve 5 rings in a fullerene ball is the primary factor accounting for the enhanced lithium adsorption. (C) 2016 Elsevier Ltd. All rights reserved.
分类号	一类
类目[WOS]	Chemistry, Physical ; Materials Science, Multidisciplinary
研究领域[WOS]	Chemistry ; Materials Science
收录类别	SCI ; EI
原文出处	http://dx.doi.org/10.1016/j.carbon.2016.06.035
语种	英语
WOS记录号	WOS:000380803600063
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/59766]
专题	力学研究所_非线性力学国家重点实验室
推荐引用方式 GB/T 7714	Pang ZQ,Shi XH,Wei YJ,et al. Grain boundary and curvature enhanced lithium adsorption on carbon[J]. CARBON,2016,107:557-563.
APA	Pang ZQ,施兴华,魏宇杰,&Fang DN.(2016).Grain boundary and curvature enhanced lithium adsorption on carbon.CARBON,107,557-563.
MLA	Pang ZQ,et al."Grain boundary and curvature enhanced lithium adsorption on carbon".CARBON 107(2016):557-563.