Ni (II) Schiff base complexes exhibit a much higher negative surface energy (-17.912 kcal/mol) compared to Co (II) (-3.3707 kcal/mol). This significant difference indicates that the Ni (II) complex has a more stable and reactive surface, which can enhance electron transfer efficiency. A high negative surface energy suggests a strong interaction between the surface and reactants, promoting adsorption and catalytic activity, key for efficient HER.