@article {44123,
	title = {Dissociative adsorption of molecular hydrogen on BN-doped graphene-supported aluminum clusters},
	journal = {Journal of Physical Chemistry C},
	volume = {121},
	year = {2017},
	month = {NOV},
	pages = {26493-26498},
	type = {Article},
	abstract = {The 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.},
	doi = {10.1021/acs.jpcc.7b07789},
	author = {Kumar, Deepak and Krishnamurty, Sailaja and Pal, Sourav}
}
@article {45371,
	title = {Dissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study},
	journal = {Physical Chemistry Chemical Physics },
	volume = {20},
	year = {2018},
	month = {NOV},
	pages = {26506-26512},
	type = {Article},
	abstract = {<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>},
	issn = { 1463-9076},
	doi = {10.1039/c8cp05711g},
	author = {Kumar, Deepak and Govindaraja, Thillai and Krishnamurty, Sailaja and Kaliaperumal, Selvaraj and Pal, Sourav}
}
