Role of catalysts in dehydrogenation of MgH₂ nanoclusters
A fundamental understanding of the role of catalysts in dehydrogenation of MgH₂ nanoclusters is provided by carrying out first-principles calculations based on density functional theory. It is shown that the transition metal atoms Ti, V, Fe, and Ni not only lower desorption energies significantly bu...
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| Veröffentlicht in: | Proceedings of the National Academy of Sciences - PNAS 2008-06, Vol.105 (24), p.8227-8231 |
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| container_title | Proceedings of the National Academy of Sciences - PNAS |
| container_volume | 105 |
| creator | Larsson, Peter Araújo, C. Moysés Larsson, J. Andreas Jena, Puru Ahuja, Rajeev |
| description | A fundamental understanding of the role of catalysts in dehydrogenation of MgH₂ nanoclusters is provided by carrying out first-principles calculations based on density functional theory. It is shown that the transition metal atoms Ti, V, Fe, and Ni not only lower desorption energies significantly but also continue to attract at least four hydrogen atoms even when the total hydrogen content of the cluster decreases. In particular, Fe is found to migrate from the surface sites to the interior sites during the dehydrogenation process, releasing more hydrogen as it diffuses. This diffusion mechanism may account for the fact that a small amount of catalysts is sufficient to improve the kinetics of MgH₂, which is essential for the use of this material for hydrogen storage in fuel-cell applications. |
| doi_str_mv | 10.1073/pnas.0711743105 |
| format | Article |
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| subjects | Alloys Atoms catalysis Dehydrogenation Desorption diffusion Fysik Hydrides Hydrogen hydrogen storage Kinetics Magnesium Materials NATURAL SCIENCES NATURVETENSKAP Physical Sciences Physics Transition metals |
| title | Role of catalysts in dehydrogenation of MgH₂ nanoclusters |
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