Ultrathin Carbon Nanotubes for Efficient Energy Storage: a First-Principles Study

被引：3
|
作者：
Wang Xue-Qing [1 ,2 ]
Wang Yu-Sheng [1 ,2 ,3 ]
Wang Yu-Cang [4 ]
Wang Fei [1 ,2 ]
Sun Qiang [1 ,2 ]
Jia Yu [1 ,2 ]
机构：
[1] Zhengzhou Univ, Int Joint Res Lab Quantum Funct Mat Henan, Zhengzhou 450001, Peoples R China
[2] Zhengzhou Univ, Sch Phys & Engn, Zhengzhou 450001, Peoples R China
[3] North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450011, Peoples R China
[4] Nanyang Med Coll, Dept Med Technol, Nanyang 473000, Peoples R China
来源：
CHINESE PHYSICS LETTERS | 2014年 / 31卷 / 02期
基金：
中国国家自然科学基金;
关键词：
HYDROGEN STORAGE; LITHIUM;
D O I：
10.1088/0256-307X/31/2/026801
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
On the basis of first-principles density functional calculations, the present study sheds theoretical insight on ultrathin carbon nanotube (UCNT) and hydrogenated ultrathin carbon nanotube (HUCNT) for use as potential materials not only for Li-ion battery anode but also for high-capacity hydrogen storage. The highest Li storage capacities in UCNT and HUCNT can be of LiC4 and LiC4H2, respectively, which are higher than that in graphite and LiC6. Binding between Li (Ca) atoms and these materials are found to be enhanced considerably. Each Li (Ca) atom may bind multi-hydrogen molecules, and the adsorption energies are ideally suited for storing hydrogen under ambient conditions, and the predicted weight percentage of molecular hydrogen are in the range of 6.4-12 wt% exceeding the target set by the United States Department of Energy.
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页数：5
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