Density Functional Theory Modeling of Reactions of Addition of H2 Molecules to Magnesium Clusters Mg17M Doped with Atoms M of Transition 3d Elements

Density functional theory calculations of potential energy surface (PES) have been performed for elementary hydrogenation reactions Mg17M + H2 → Mg17MH2 of magnesium clusters Mg17M doped by transition 3d metals (M = Ti–Ni), and for consecutive reactions Mg17Ni + nH2 → Mg17NiH2n of addition of n hydrogen molecules to Ni-doped clusters Mg17Ni and Mg17NiH2. Energetic, geometric, and spectroscopic features of intermediates and transition states along the minimum energy pathway have been found, and their trends were analyzed with dopants changing along the 3d series and with increasing number of atoms H attached to the surface positions of the magnesium backbone.