Chin. Phys. Lett.  2014, Vol. 31 Issue (2): 026801    DOI: 10.1088/0256-307X/31/2/026801
CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
Ultrathin Carbon Nanotubes for Efficient Energy Storage: a First-Principles Study
WANG Xue-Qing1, WANG Yu-Sheng1,2, WANG Yu-Cang3, WANG Fei1, SUN Qiang1, JIA Yu1**
1International Joint Research Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001
2College of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011
3Department of Medical Technology, Nanyang Medical College, Nanyang 473000
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WANG Xue-Qing, WANG Yu-Sheng, WANG Yu-Cang et al  2014 Chin. Phys. Lett. 31 026801
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Abstract 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.
Received: 16 September 2013      Published: 28 February 2014
PACS:  68.43.Bc (Ab initio calculations of adsorbate structure and reactions)  
  73.20.At (Surface states, band structure, electron density of states)  
  84.60.Ve (Energy storage systems, including capacitor banks)  
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https://cpl.iphy.ac.cn/10.1088/0256-307X/31/2/026801       OR      https://cpl.iphy.ac.cn/Y2014/V31/I2/026801
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WANG Xue-Qing
WANG Yu-Sheng
WANG Yu-Cang
WANG Fei
SUN Qiang
JIA Yu
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