Hydrogenated Microstructure and Its Hydrogenation Properties: A Density Functional Theory Study

Table 3

Thermodynamics and kinetics descriptors.

Cluster name	Δ	Δ	Δ
	kJ/mol	kJ/mol	J/mol·K	S^−1
Mg–(H2)	−62.90	−5.64	−158.18
Mg–(H2)2	−58.85	−1.42	−159.13
Mg2Ni–(H2)2	−52.78	−13.41	−166

Δ: reaction enthalpy, Δ: Gibb’s free energy, : rate of adsorption at 303 K.