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The kinetics of hydrogen absorption by magnesium bulk is affected by two mainactivated processes: the dissociation of the H$_2$ molecule and the diffusionof atomic H into the bulk. In order to have fast absorption kinetics bothactivated processed need to have a low barrier. Here we report a systematicab-initio density functional theory investigation of H$_2$ dissociation andsubsequent atomic H diffusion on TM(=Ti,V,Zr,Fe,Ru,Co,Rh,Ni,Pd,Cu,Ag)-dopedMg(0001) surfaces. The calculations show that doping the surface with TM's onthe left of the periodic table eliminates the barrier for the dissociation ofthe molecule, but the H atoms bind very strongly to the TM, therefore hinderingdiffusion. Conversely, TM's on the right of the periodic table don't bind H,however, they do not reduce the barrier to dissociate H$_2$ significantly. Ourresults show that Fe, Ni and Rh, and to some extent Co and Pd, are allexceptions, combining low activation barriers for both processes, with Ni beingthe best possible choice.

Hydrogen Dissociation and Diffusion on Transition Metal(=Ti,Zr,V,Fe,Ru,Co,Rh,Ni,Pd,Cu,Ag)-doped Mg(0001) Surfaces