First Principles Study of Hydrogen Desorption from the NaAlH4 Surface Doped by Ti Clusters

TitleFirst Principles Study of Hydrogen Desorption from the NaAlH4 Surface Doped by Ti Clusters
Publication TypeJournal Article
Year of Publication2012
Miceli, G, Guzzo, M, Cucinotta, C, Bernasconi, M
JournalJOURNAL OF PHYSICAL CHEMISTRY C
Volume116
Issue6
Pagination4311-4315
Date PublishedFEB 16
Type of ArticleArticle
ISSN1932-7447
Keywordspaper
Abstract

On the basis of density functional calculations, we show that a Ti-4 cluster adsorbed at the (101) surface of NaAlH4 is able to catalyze both the release of H-2 and the formation of A1H(5)(2-) groups which have been previously proposed to be the mobile species leading to the formation of the Na3AlH6 product during the dehydrogenation of Na alanate.

DOI10.1021/jp2067588
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