Abstract:
We report reversible Hydrogen adsorption on Nickel clusters, which act as a catalyst for solid state storage of
Hydrogen on a substrate. First-principles technique is employed to investigate the maximum number of chemically
adsorbed Hydrogen molecules on Nickel cluster. We observe a maximum of four Hydrogen molecules adsorbed per
Nickel atom, but the average Hydrogen molecules adsorbed per Nickel atom decrease with cluster size. The dissociative
chemisorption energy per Hydrogen molecule and sequential desorption energy per Hydrogen atom on Nickel cluster is
found to decrease with number of adsorbed Hydrogen molecules, which on optimization may help in economical storage
and regeneration of Hydrogen as a clean energy carrier.
