Journal
PHYSICAL REVIEW B
Volume 66, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.66.073415
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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.
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