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.
Miceli, G., Guzzo, M., Cucinotta, C., Bernasconi, M. (2012). First Principles Study of Hydrogen Desorption from the NaAlH4 Surface Doped by Ti Clusters. JOURNAL OF PHYSICAL CHEMISTRY. C, 116(6), 4311-4315 [10.1021/jp2067588].
First Principles Study of Hydrogen Desorption from the NaAlH4 Surface Doped by Ti Clusters
MICELI, GIACOMO FRANCESCO LEONARDO;BERNASCONI, MARCO
2012
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.
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