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CAS OpenIR  > 中科院上海应用物理研究所2011-2017年  > 期刊论文
题名:
Impact of cation-pi interactions on the cell voltage of carbon nanotube-based Li batteries
作者: Gao, SH; Shi, GS; Fang, HP
刊名: NANOSCALE
出版日期: 2016
卷号: 8, 期号:3, 页码:1451—1455
关键词: 1ST PRINCIPLES ; AROMATIC-HYDROCARBONS ; GRAPHENE OXIDE ; ION BATTERIES ; AB-INITIO ; LITHIUM ; DIAMETER ; ENERGY ; INTERCALATION ; INTERFACES
DOI: 10.1039/c5nr06456b
通讯作者: Shi, GS (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China.
文章类型: 期刊文献
英文摘要: 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.
收录类别: SCI
语种: 英语
WOS记录号: WOS:000368040200026
ISSN号: 2040-3364
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/25749
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

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Recommended Citation:
Gao, SH,Shi, GS,Fang, HP. Impact of cation-pi interactions on the cell voltage of carbon nanotube-based Li batteries[J]. NANOSCALE,2016-01-01,8(3):1451—1455.
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文件名: Impact of cation-pi interactions on the cell voltage of carbon nanotube-based Li batteries.pdf
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