Density Functional Theory Modeling of Reactions of Addition of H 2 Molecules to Magnesium Clusters Mg 17 M Doped with Atoms M of Transition 3d Elements

Density functional theory calculations of potential energy surface (PES) have been performed for elementary hydrogenation reactions Mg M + H → Mg MH of magnesium clusters Mg M doped by transition 3d metals (M = Ti-Ni), and for consecutive reactions Mg Ni + H → Mg NiH of addition of hydrogen molecules to Ni-doped clusters Mg Ni and Mg NiH . 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.