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

Table 2

Energy descriptors of clusters.

Cluster name	Δ	Δ	Δ	Δω
	kJ/mol	kJ/mol	kJ/mol	kJ/mol
Mg–(H2)	−76.13	76.13	79.31	212.46
Mg–(H2)2	−43.93	87.84	78.00	104.43
Mg2Ni–(H2)2	−25.11	50.22	54.72	65.95

Δ: interaction energy, Δ: adsorption energy, Δ: desorption energy, Δω: reaction electrophilicity.