First-principles study of hydrogen adsorption on carbon nanotube surfaces

被引:86
作者
Lee, EC [1 ]
Kim, YS [1 ]
Jin, YG [1 ]
Chang, KJ [1 ]
机构
[1] Korea Adv Inst Sci & Technol, Dept Phys, Taejon 305701, South Korea
关键词
D O I
10.1103/PhysRevB.66.073415
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Based on first-principles theoretical calculations, we find that on pristine single-wall carbon nanotubes (SWNT's), the dissociative adsorption of H-2 molecules is severely suppressed due to very high energy barriers of about 3 eV, while H atoms have low-energy barriers less than 0.3 eV. On Li-doped SWNT's, the energy barriers for the dissociative adsorption of H-2 are lowered by about 0.3-0.5 eV due to the charge transfer to the tube, as compared to the pristine tube. However, these energy barriers are still too high for H-2 to be directly adsorbed, indicating that Li doping itself does not enhance significantly the H adsorption. On the other hand, LiH molecules are easily adsorbed and dissociated with no energy barrier.
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页码:1 / 4
页数:4
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