Impact of cation-pi interactions on the cell voltage of carbon nanotube-based Li batteries
Gao, SH; Shi, GS; Fang, HP; Shi, GS (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China.
2016
发表期刊NANOSCALE
ISSN2040-3364
卷号8期号:3页码:1451—1455
文章类型期刊文献
摘要Carbon nanotube (CNT)-based Li batteries have attracted wide attention because of their high capacity, high cyclability and high energy density and are believed to be one of the most promising electrochemical energy storage systems. In CNT-based Li batteries, the main interaction between the Li+ ions and the CNT is the cation-pi interaction. However, up to now, it is still not clear how this interaction affects the storage characteristics of CNT-based Li batteries. Here, using density functional theory (DFT) calculations, we report a highly favorable impact of cation-pi interactions on the cell voltage of CNT-based Li batteries. Considering both Li+-pi interaction and Li-pi interaction, we show that cell voltage enhances with the increase of the CNT diameter. In addition, when the Li+ ion adsorbs on the external wall, the cell voltage is larger than that when it adsorbs on the internal wall. This suggests that CNTs with a large diameter and a low array density are more advantageous to enhance storage performance of CNT-based Li batteries. Compared with Li+ ions on the (4,4) CNT internal wall, the cell voltage of Li+ on the (10,10) CNT external wall is 0.55 V higher, which indicates an improvement of about 38%. These results will be helpful for the design of more efficient CNT-based Li batteries.
关键词1st Principles Aromatic-hydrocarbons Graphene Oxide Ion Batteries Ab-initio Lithium Diameter Energy Intercalation Interfaces
DOI10.1039/c5nr06456b
收录类别SCI
语种英语
WOS记录号WOS:000368040200026
引用统计
被引频次:16[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/25749
专题中科院上海应用物理研究所2011-2018年
通讯作者Shi, GS (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China.
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GB/T 7714
Gao, SH,Shi, GS,Fang, HP,et al. Impact of cation-pi interactions on the cell voltage of carbon nanotube-based Li batteries[J]. NANOSCALE,2016,8(3):1451—1455.
APA Gao, SH,Shi, GS,Fang, HP,&Shi, GS .(2016).Impact of cation-pi interactions on the cell voltage of carbon nanotube-based Li batteries.NANOSCALE,8(3),1451—1455.
MLA Gao, SH,et al."Impact of cation-pi interactions on the cell voltage of carbon nanotube-based Li batteries".NANOSCALE 8.3(2016):1451—1455.
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