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Role of catalysts in dehydrogenation of MgH2 nanoclusters
Department of Physics, Condensed Matter Theory Group, Uppsala University.
Department of Physics, Condensed Matter Theory Group, Uppsala University.
Department of Physics, Virginia Commonwealth University, Richmond.
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2008 (English)In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 105, no 24Article in journal (Refereed) Published
Abstract [en]

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

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2008. Vol. 105, no 24
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URN: urn:nbn:se:ltu:diva-7569DOI: 10.1073/pnas.0711743105Local ID: 5f3b6e07-a55e-41cf-aa6d-480ff6955afeOAI: oai:DiVA.org:ltu-7569DiVA, id: diva2:980459
Note
Upprättat; 2008; 20130301 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2017-11-24Bibliographically approved

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Larsson, Andreas

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