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Title: Grain boundary and curvature enhanced lithium adsorption on carbon
Author: Pang ZQ; Shi XH(施兴华); Wei YJ(魏宇杰); Fang DN
Source: CARBON
Issued Date: 2016
Volume: 107, Pages:557-563
Abstract: 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.
Language: 英语
Indexed Type: SCI ; EI
Corresponding Author: 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.
Correspondent Email: yujie_wei@lnm.imech.ac.cn ; fangdn@bit.edu.cn
DOI: 10.1016/j.carbon.2016.06.035
Related URLs: 查看原文
DOC Type: 期刊论文
WOS Subject: Chemistry, Physical ; Materials Science, Multidisciplinary
WOS Subject Extended: Chemistry ; Materials Science
WOS ID: WOS:000380803600063
ISSN: 0008-6223
Funder: The 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).
Rank: [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
Department: LNM微结构计算力学(筹)
Classification: 一类
First Institution (Yes or Not): True
Citation statistics:
Content Type: 期刊论文
URI: http://dspace.imech.ac.cn/handle/311007/59766
Appears in Collections:非线性力学国家重点实验室_期刊论文

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