Superflexible C-68-graphyne as a promising anode material for lithium-ion batteries

doi:10.1039/c9ta05955e

	Superflexible C-68-graphyne as a promising anode material for lithium-ion batteries
	Wu, Bozhao 1; Jia, Xiangzheng 1; Wang, Yanlei 2; Hu, Jinxi 1; Gao, Enlai 1; Liu, Ze 1
刊名	JOURNAL OF MATERIALS CHEMISTRY A
	2019-08-07
卷号	7 期号:29 页码:17357-17365
ISSN号	2050-7488
DOI	10.1039/c9ta05955e
英文摘要	The breakthrough in the synthesis of graphyne, graphdiyne and graph-4-yne stimulates interest in studying new members of the graphyne family for promising applications. In this work, a new allotrope of graphyne with excellent stability and an ultrahigh specific surface area of 4255 m(2) g(-1), named C-68-graphyne, is predicted by first principles calculations. Mechanical tests reveal that C-68-graphyne exhibits much smaller in-plane tensile stiffness (similar to 50.5 N m(-1)) and out-of-plane bending stiffness (similar to 0.5 eV) than graphene (in-plane tensile stiffness 350 N m(-1) and out-of-plane bending stiffness 1.4 eV), suggesting C-68-graphyne as a superflexible material. Meanwhile, our results show that monolayer C-68-graphyne is a semiconductor with a direct band gap of 1.0 eV, which can be tuned by strain-engineering, and the calculated carrier mobility is as high as 1.81 x 10(5) to 2.97 x 10(5) cm(2) V-1 s(-1) at 300 K. Finally, the potential application of C-68-graphyne as an anode material for lithium-ion batteries is explored and predicted. The calculated results show highly efficient charge transfer from the adsorbed Li ions to C-68-graphyne yet a low diffusion barrier for Li ions in C-68-graphyne for fast charge/discharge rates. The storage capacities for Li in monolayer and bilayer C-68-graphyne are calculated to be as high as 1954 and 1675 mA h g(-1), respectively. These features make C-68-graphyne a promising anode material for lithium-ion batteries with excellent energy storage capacities as well as fast charge/discharge rates.
资助项目	National Natural Science Foundation of China[11632009] ; National Natural Science Foundation of China[11872284] ; National Natural Science Foundation of China[11602175] ; Wuhan University[600460006] ; Fundamental Research Funds for the Central Universities[413000091] ; "Thousand Youth Talents Plan" from China
WOS关键词	AB-INITIO ; ELECTRONIC-PROPERTIES ; HYDROGEN STORAGE ; GRAPHYNE ; CARBON ; 1ST-PRINCIPLES ; INTERCALATION ; DIFFUSION ; PERFORMANCE ; PREDICTION
WOS研究方向	Chemistry ; Energy & Fuels ; Materials Science
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000476913600017
资助机构	National Natural Science Foundation of China ; Wuhan University ; Fundamental Research Funds for the Central Universities ; "Thousand Youth Talents Plan" from China
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/30392]
专题	中国科学院过程工程研究所
通讯作者	Gao, Enlai; Liu, Ze
作者单位	1.Wuhan Univ, Dept Engn Mech, Sch Civil Engn, Wuhan 430072, Hubei, Peoples R China 2.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, CAS Key Lab Green Proc & Engn, Inst Proc Engn, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Wu, Bozhao,Jia, Xiangzheng,Wang, Yanlei,et al. Superflexible C-68-graphyne as a promising anode material for lithium-ion batteries[J]. JOURNAL OF MATERIALS CHEMISTRY A,2019,7(29):17357-17365.
APA	Wu, Bozhao,Jia, Xiangzheng,Wang, Yanlei,Hu, Jinxi,Gao, Enlai,&Liu, Ze.(2019).Superflexible C-68-graphyne as a promising anode material for lithium-ion batteries.JOURNAL OF MATERIALS CHEMISTRY A,7(29),17357-17365.
MLA	Wu, Bozhao,et al."Superflexible C-68-graphyne as a promising anode material for lithium-ion batteries".JOURNAL OF MATERIALS CHEMISTRY A 7.29(2019):17357-17365.