Abstract
The present work, demonstrates dissociative adsorption of molecular hydrogen on supported and unsupported aluminium clusters (Aln, n=4 - 8, 13) using Density Functional Theory based calculations. The studies reveal that the presence of a BN doped graphene surface support reduces the dissociative adsorption barrier of the bond in molecular hydrogen on even atom clusters. In particular, supported Al6 demonstrates a barrier-less dissociative adsorption towards the H2 molecule. These results demonstrate the excellent potential of supported Al nanoparticles for hydrogen storage and also the potential of doped graphene systems are catalyzing supports.
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