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