Research Article
A First Principle Comparative Study on Chemisorption of H2 on C60, C80, and Sc3N@C80 in Gas Phase and Chemisorption of H2 on Solid Phase C60
Table 1
Energy barriers and reaction energies (
) for H
2 adsorption on C
60, C
80 and Sc
3N@C
80 in gas phase. Energies are given in eV.
| | Absorption site | Barrier (eV) | (eV) |
| C60 | 6-6 parallel | 3.68 | −0.87 | 6-6 perpendicular | 3.57 | −0.86 | 5-6 parallel | 3.04 | −0.10 | 5-6 perpendicular | 3.05 | −0.09 |
| C80 | 6-6 parallel | 2.47 | −0.50 | 6-6 perpendicular | 2.47 | −0.50 | 5-6 parallel | 2.26 | −1.10 | 5-6 perpendicular | 2.27 | −1.10 |
| Sc3N@C80 | Sc non-bonded C | 3.60 | −0.14 | Sc bonded C | 3.78 | −0.04 |
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