Lithium Storage and Hydrogen Storage on Ultrathin Carbon Nanotube:A First-Principles Study

来源 :第十二届国际凝聚态理论与计算材料学会议(The 12th International Conference on Con | 被引量 : 0次 | 上传用户:k55551309787
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  On the basis of first-principles density functional calculations,the present study sheds theoretical insight on ultrathin carbon nanotube and hydrogenated ultrathin carbon nanotube(UCNT and HUCNT)for use as materials not only for Li-ion battery anode but also for high-capacity hydrogen storage.The highest Li storage capacity in UCNT and HUCNT can be LiC4 and LiC4H2 respectively,which is higher than that in graphite,LiC6.Metal atoms binding to these materials are found to be enhanced considerably and are more than their cohesive energies.With each metal atom catching multi-hydrogen molecules,the adsorption energies are ideally suited for storing hydrogen at 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 U.S.Department of Energy.
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