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Role of catalysts in dehydrogenation of MgH(2) nanoclusters

A fundamental understanding of the role of catalysts in dehydrogenation of MgH(2) 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...

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Detalhes bibliográficos
Main Authors: Larsson, Peter, Araújo, C. Moysés, Larsson, J. Andreas, Jena, Puru, Ahuja, Rajeev
Formato: Artigo
Idioma:Inglês
Publicado em: National Academy of Sciences 2008
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Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2448819/
https://ncbi.nlm.nih.gov/pubmed/18550815
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0711743105
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