First Principles Study of Hydrogen Desorption from the NaAlH4 Surface Doped by Ti Clusters
Title | First Principles Study of Hydrogen Desorption from the NaAlH4 Surface Doped by Ti Clusters |
Publication Type | Journal Article |
Year of Publication | 2012 |
Miceli, G, Guzzo, M, Cucinotta, C, Bernasconi, M | |
Journal | JOURNAL OF PHYSICAL CHEMISTRY C |
Volume | 116 |
Issue | 6 |
Pagination | 4311-4315 |
Date Published | FEB 16 |
Type of Article | Article |
ISSN | 1932-7447 |
Keywords | paper |
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. |
DOI | 10.1021/jp2067588 |
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