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- W2009598945 abstract "Based on first-principles theoretical calculations, we find that on pristine single-wall carbon nanotubes (SWNT's), the dissociative adsorption of ${mathrm{H}}_{2}$ 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 ${mathrm{H}}_{2}$ 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 ${mathrm{H}}_{2}$ 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." @default.
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- W2009598945 date "2002-08-26" @default.
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- W2009598945 title "First-principles study of hydrogen adsorption on carbon nanotube surfaces" @default.
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- W2009598945 doi "https://doi.org/10.1103/physrevb.66.073415" @default.
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