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 2

Reaction barriers and reaction energies (Δ𝐸) for the second H₂ absorption on solid C₆₀ with three different absorption modes.

Absorption site	Barrier (eV)	Δ𝐸 (eV)
(1,2)-(1,2)	0.76	−2.05
(1,2)-(1,4)	0.59	−1.82
(1,4)-(1,4)	0.52	−1.81
Former absorption	1.21	−1.77