“…As typical d- and f-block elements, transition metals and rare earth metals display superior catalytic activity for the H 2 dissociation and are therefore frequently used as catalysts for hydrogen storage in Mg/MgH 2 . 17,34 This is confirmed by density functional theory (DFT) calculation studies. Pozzo et al systematically investigated H 2 dissociation and H atom diffusion on Mg surfaces doped with a range of transition metals (Ti, V, Zr, Fe, Ru, Co, Rh, Ni, Pd, Cu, and Ag) by DFT calculations.…”