Abstract
Molecular adsorption of hydrogen on Ga24N24 cluster is explored using Density Functional Theory. It is shown that the adsorption of H2 molecules on gallium atoms surface of the cluster is a quasi-molecular adsorption with Ead = −19.7 kJ mol−1, which is favorable for hydrogen-storage materials. This adsorption is nearly position-independent but is not dissociative. The natural bond orbital analysis, reduced density gradient scatter graphs as well as Fukui functions and density of states spectra confirm the weak interaction between σ-bonding electrons of H2 molecule with the gallium atom of the cluster. The results may open a window to new hydrogen-storage devices at moderate pressures.
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