https://doi.org/10.1140/epjd/e2010-10389-2
Physisorption and dissociative chemisorption of H2 on sub-nanosized Al
anion
cluster: ab initio study
Faculty of Chemistry, Wroclaw University, F. Joliot-Curie 14, 50-383 Wroclaw, Poland
Corresponding author: a jmoc@wchuwr.chem.uni.wroc.pl
Received:
8
July
2010
Revised:
13
October
2010
Published online:
3
December
2010
We have studied the interaction of Al anion
cluster with H2. Both the long range interaction and dissociative
adsorption have been examined using the established correlated ab initio
methods, MP2 and CCSD(T), in conjunction with the augmented correlation
consistent basis sets up to aug-cc-pVTZ. The formation of the weakly bound
(physisorbed) end-on anion complex Al
...H2 is
predicted for the interacting Al...H distances of 3.95 Å with the
H-H axis pointing towards the `hollow' site of Al
and binding
energy (
of 0.7 kcal/mol at the estimated complete basis set (CBS)
limit of CCSD(T). The barrier height for H2 dissociation on
Al
of 41.6 (42.9) kcal/mol calculated at the ZPVE-corrected
CCSD(T)/aug-cc-pVTZ (estimated CCSD(T)/CBS) level is at least twice as large
as that evaluated by us for a dissociative adsorption of H2 on an
open-shell Al13 neutral cluster. To our knowledge, this report presents
the first “benchmark” quality study of the physisorption and dissociative
chemisorption of molecular hydrogen on Al
anion cluster.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2010