01246nas a2200157   4500008004100000245009900041210006900140260000800209300001600217490000800233520065900241100001800900700002600918700001600944856012800960       2017                        eng d00aDissociative adsorption of molecular hydrogen on BN-doped graphene-supported aluminum clusters0 aDissociative adsorption of molecular hydrogen on BNdoped graphen  cNOV  a26493-264980 v1213 aThe present work demonstrates dissociative adsorption of molecular hydrogen on supported and unsupported aluminum Wclusters (Al-n, 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 Al-6 demonstrates a barrier-less dissociative adsorption toward the H-2 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.1 aKumar, Deepak1 aKrishnamurty, Sailaja1 aPal, Sourav  uhttps://library.ncl.res.in/content/dissociative-adsorption-molecular-hydrogen-bn-doped-graphene-supported-aluminum-clusters