Research Article
Adsorption Sites of Hydrogen Atom on Pure and Mg-Doped Multi-Walled Carbon Nanotubes
Table 1
Adsorption energy of H for many pure MWCNTs systems and Mg-MWCNTs systems.
| Structures | MWCNTs systems adsorption energy (Kcal/mol) | Mg-MWCNTs systems adsorption energy (Kcal/mol) |
| Site 1 | −2.01141053 | −2.03960997 | Site 2 | −0.84135214 | −2.03813645 | Site 3 | −0.8417632 | −0.90038241 | Site 4 | −0.81573871 | −0.86738694 | Site 5 | −0.79840829 | −0.86681624 | Site 6 | −0.78346106 | −0.86253083 | Site 7 | −0.72900349 | −0.87243483 | Site 8 | −0.84004276 | −0.84635485 | Site 9 | −0.72515658 | −0.84910777 | Site 10 | −0.51424081 | −0.84481357 |
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