Journal
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Volume 105, Issue 24, Pages 8227-8231Publisher
NATL ACAD SCIENCES
DOI: 10.1073/pnas.0711743105
Keywords
hydrogen storage; transition metals; diffusion; catalysis
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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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