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

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 st...

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Bibliographic Details
Published inChinese physics letters Vol. 31; no. 2; pp. 87 - 91
Main Author 王雪青 王玉生 王玉仓 王飞 孙强 贾瑜
Format Journal Article
LanguageEnglish
Published 01.02.2014
Subjects
Binding
Carbon nanotubes
Density
Graphite
Hydrogen storage
Lithium batteries
Mathematical analysis
Storage capacity
储能
存储容量
密度泛函计算
碳纳米管
第一原理
美国能源部
超薄
重量百分比
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ISSN0256-307X
1741-3540
DOI10.1088/0256-307X/31/2/026801

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Summary: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.
Bibliography:11-1959/O4
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.
WANG Xue-Qing, WANG Yu-Sheng, WANG Yu-Cang, WANG Fei, SUN Qiang, JIA Yu（1International Joint Research Laboratory for Quantum Functional Materials of Henna, and School of Physics and Engineering, Zhengzhoa University, Zhengzhoa 450001 2 College 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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ISSN:0256-307X
1741-3540
DOI:10.1088/0256-307X/31/2/026801