01245nas a2200157   4500008004100000245009900041210006900140260000800209300001600217490000800233520065900241100001800900700002600918700001600944856012700960       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  uhttp://library.ncl.res.in/content/dissociative-adsorption-molecular-hydrogen-bn-doped-graphene-supported-aluminum-clusters01430nas a2200193   4500008004100000022001500041245012700056210006900183260000800252300001600260490000700276520071800283100001801001700002501019700002601044700002701070700001601097856012301113       2018                        eng d  a 1463-907600aDissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study0 aDissociative chemisorption of hydrogen molecules on defective gr  cNOV  a26506-265120 v203 a<p>Using periodic density functional theory-based calculations, in the present study, we address the chemical bonding between aluminium clusters (Al-n, n = 4-8 and 13) and monovacant defective graphene. The adsorption strength of the above-mentioned aluminium clusters is fivefold (approximate to 3 to 5 eV) higher on defective graphene as compared to the earlier reported values on non-defective graphene and BN-doped graphene. The Bader charge analysis and different charge densities reveal that this adsorption is driven by significant charge transfer from the Al clusters to defective graphene. Thus, chemisorbed Al clusters demonstrate high activity towards dissociative adsorption of molecular hydrogen.</p>1 aKumar, Deepak1 aGovindaraja, Thillai1 aKrishnamurty, Sailaja1 aKaliaperumal, Selvaraj1 aPal, Sourav  uhttp://library.ncl.res.in/content/dissociative-chemisorption-hydrogen-molecules-defective-graphene-supported-aluminium