TY - JOUR
KW - non-Palaiseau
KW - paper
AU - Giacomo Miceli
AU - Matteo Guzzo
AU - Clotilde Cucinotta
AU - Marco Bernasconi
AB - 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.
BT - JOURNAL OF PHYSICAL CHEMISTRY C
CY - 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
DA - FEB 16
DO - 10.1021/jp2067588
M1 - 6
N2 - 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.
PB - AMER CHEMICAL SOC
PP - 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
PY - 2012
SP - 4311
EP - 4315
T2 - JOURNAL OF PHYSICAL CHEMISTRY C
TI - First Principles Study of Hydrogen Desorption from the NaAlH4 Surface Doped by Ti Clusters
VL - 116
SN - 1932-7447
ER -