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

Source: [Hydrogen Dissociation and Diffusion on Transition Metal(=Ti,Zr,V,Fe,Ru,Co,Rh,Ni,Pd,Cu,Ag)-doped Mg(0001) Surfaces](<https://www.sota2.com/research/paper/68fa22167a2b558e2933a3ec>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-28T13:52:20.492Z

Authors: Monica Pozzo, Dario Alfe\`

Published: 2008-11-14T13:46:00.000Z

## Abstract

The 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.

## Recorded benchmark results

A research result applies to its stated dataset, split, metric and evaluation configuration. Compare like-for-like settings, preserve the metric's unit and direction, and distinguish paper-reported results from independent reproduction. The best result recorded here is not a claim of exhaustive, current global coverage.

## Original sources and implementation

[Original paper](<https://arxiv.org/abs/0811.2342>)

[PDF](<https://arxiv.org/pdf/0811.2342.pdf>)