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 (Δ𝐸) for H₂ adsorption on C₆₀, C₈₀ and Sc₃N@C₈₀ in gas phase. Energies are given in eV.

	Absorption site	Barrier (eV)	Δ𝐸 (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