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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; 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.
Source PublicationCARBON
2016
Volume107Pages:557-563
ISSN0008-6223
AbstractWhile 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.
DOI10.1016/j.carbon.2016.06.035
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Indexed BySCI ; EI
Language英语
WOS IDWOS:000380803600063
WOS Research AreaChemistry ; Materials Science
WOS SubjectChemistry, Physical ; Materials Science, Multidisciplinary
Funding OrganizationThe authors acknowledge support from the National Natural Science Foundation of China (NSFC) (Grant no. 11425211), and MOST 973 of China (Grant no. 2012CB937500). Fang thanks the support from NSFC (Grant no. 11572002).
DepartmentLNM微结构计算力学(筹)
Classification一类
RankingTrue
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Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/59766
Collection非线性力学国家重点实验室
Corresponding AuthorWei, 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.
Recommended Citation
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,Wei, YJ ,&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.
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