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Dispersion corrected density functional theory ($\omega$B97X-D DFT) method isused to study the molecular hydrogen adsorption in $Ni_nMg_m$ $(1\geq n\geq3,1\geq m\geq9)$ clusters. All these clusters can effectively adsorb multiple$H_2$ in the preferred binding energy (BE) range between physisorption andchemisorption, i.e., $0.1 eV\geq BE \geq0.8 $eV. $H_2$ adsorption on $Ni_kMg_k$(Ni:Mg=1:1), $Ni_kMg_{2k}$ (Ni:Mg=1:2) and $Ni_kMg_{3k}$ (Ni:Mg=1:3) (k=1-3)clusters shows fascinating behaviours in terms of Ni:Mg alloying ratio andcluster size. In each Ni:Mg ratio, the number of adsorbed $H_2$ in the heavierclusters (k=2, 3) becomes integral multiples of that in the lightestconfiguration (k=1). As a consequence, the gravimetric density of molecularhydrogen remains fixed at each Ni:Mg ratio irrespective of the cluster size.The corresponding values are $17.94$ $wt\%$ $(1:1)$, $14.46$ $wt\%$ $(1:2)$ and$13.28$ $wt\%$ $(1:3)$, which are significantly higher than the ultimate targetof $6.5$ $wt\%$ set by DOE, US. Molecular dynamics simulations further revealthat room temperature desorption of almost all $H_2$ molecules are possible forall the clusters.

Alloying Ratio Versus Cluster Size for Reversible Hydrogen Storage in Ni Doped Small Mg Clusters: Dispersion Corrected DFT Study