Role of catalysts in dehydrogenation of MgH2 nanoclusters

Document identifier: oai:DiVA.org:ltu-7569
Access full text here:10.1073/pnas.0711743105
Publication year: 2008
Relevant Sustainable Development Goals (SDGs):
SDG 7 Affordable and clean energy
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Abstract:

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

Authors

Peter O. Larsson

Department of Physics, Condensed Matter Theory Group, Uppsala University
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Carlos Moysés Araújo

Department of Physics, Condensed Matter Theory Group, Uppsala University
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Andreas Larsson

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Puru Jena

Department of Physics, Virginia Commonwealth University, Richmond
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Rajeev B. Ahuja

Department of Physics, Condensed Matter Theory Group, Uppsala University
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