First-principles study of hydrogen adsorption on carbon nanotube surfaces

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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.
Publisher
AMERICAN PHYSICAL SOC
Issue Date
2002-08
Language
English
Article Type
Article
Keywords

ELECTROCHEMICAL STORAGE; LITHIUM; PSEUDOPOTENTIALS

Citation

PHYSICAL REVIEW B, v.66, no.7, pp.073415 - 073415

ISSN
1098-0121
DOI
10.1103/PhysRevB.66.073415
URI
http://hdl.handle.net/10203/84267
Appears in Collection
PH-Journal Papers(저널논문)
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