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

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dc.creatorPozzo, Monica
dc.creatorAlfe`, Dario
dc.date2008-11-14
dc.date.accessioned2026-07-07T10:18:26Z
dc.date.available2026-07-07T10:18:26Z
dc.descriptionThe kinetics of hydrogen absorption by magnesium bulk is affected by two main activated processes: the dissociation of the H$_2$ molecule and the diffusion of atomic H into the bulk. In order to have fast absorption kinetics both activated processed need to have a low barrier. Here we report a systematic ab-initio density functional theory investigation of H$_2$ dissociation and subsequent atomic H diffusion on TM(=Ti,V,Zr,Fe,Ru,Co,Rh,Ni,Pd,Cu,Ag)-doped Mg(0001) surfaces. The calculations show that doping the surface with TM's on the left of the periodic table eliminates the barrier for the dissociation of the molecule, but the H atoms bind very strongly to the TM, therefore hindering diffusion. 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. Our results show that Fe, Ni and Rh, and to some extent Co and Pd, are all exceptions, combining low activation barriers for both processes, with Ni being the best possible choice.
dc.descriptionaccepted in the International Journal of Hydrogen Energy
dc.identifierhttps://arxiv.org/abs/0811.2342
dc.identifierhttp://arxiv.org/abs/0811.2342
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/174185
dc.subjectMaterials Science
dc.titleHydrogen Dissociation and Diffusion on Transition Metal(=Ti,Zr,V,Fe,Ru,Co,Rh,Ni,Pd,Cu,Ag)-doped Mg(0001) Surfaces
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