RT info:eu-repo/semantics/article
T1 Hydrogen Chemisorption on Doubly Vanadium Doped Aluminum Clusters
A1 Vanbuel, Jan
A1 Fernández, Eva M
A1 Jia, Mei-ye
A1 Ferrari, Piero
A1 Schöllkopf, Wieland
A1 Balbás Ruesgas, Luis Carlos
A1 Nguyen, Minh Tho
A1 Fielicke, André
A1 Janssens, Ewald
K1 Hidrógeno
K1 Hydrogen storage
K1 2207.12 Atomo de Hidrogeno
AB The interaction of hydrogen with doubly vanadium doped aluminum clusters, AlnV2+ (n = 1–12), is studied experimentally by time-of-flight mass spectrometry and infrared multiple photon dissociation spectroscopy. The hydrogen binding geometry is inferred from comparison with infrared spectra predicted by density functional theory and shows that for the more reactive clusters the hydrogen adsorbs dissociatively. Three sizes, n = 4, 5 and 7, are remarkably unreactive compared to the other clusters. For larger sizes the reactivity decreases, a behavior that is similar to that of singly vanadium doped aluminum clusters, and that might be attributed to geometric and/or electronic shielding of the dopants. By examining the electronic structure of Al6V2+ and Al7V2+, interactions between the frontier orbitals of the clusters and those of H2 that explain the size-dependent reactivity are identified.
PB Oldenbourg Verlag
SN 0942-9352
YR 2019
FD 2019
LK http://uvadoc.uva.es/handle/10324/39291
UL http://uvadoc.uva.es/handle/10324/39291
LA eng
NO Zeitschrift für Physikalische Chemie, 2019, vol. 233, no 6, p. 799-812.
NO Producción Científica
DS UVaDOC
RD 27-dic-2024