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Density functional theory $(DFT)$ studies show that doping of $3d TM$ atomsinto $Mg_4^{0,+} (TMMg_3^{0,+})$ can alter the endothermic nature of molecularhydrogen adsorption on bare $Mg_4^{0,+}$. $H_2$ adsorption on $TMMg_3^{0,+}$clusters depends on the $TM(3d)$ orbital contribution to the frontier molecularorbitals of the clusters. In $H_2TMMg_3^{0,+}$ complexes, $H_2$ is adsorbedthrough donation and back donation of electronic charges with $TMMg_3^{0,+}$clusters. $H_2$ binding energy is the maximum for $NiMg_3$ (-0.76 eV) and$FeMg_3^+$ (-0.48 eV) among the neutral and cationic $TMMg_3$ clusters,respectively. The geometry of $H_2$ adsorption complex entirely depends on thegeometry of the host cluster. The lowest energy symmetrical structures of both$NiMg_3$ and $FeMg_3^+$ clusters are less efficient than some slightly higherenergy low symmetrical geometrical isomers for adsorption of multiple hydrogenmolecules (13.28 $H_2$ $wt\%$ for $NiMg_3$ and 7.89 $H_2$ $wt\%$ for$FeMg_3^+$). Greater exposer of $TM^{0,+}$ along with its lower Mg coordinationnumber make host clusters more suitable for hydrogen storage.

Accentuating the Competency of $3d$ Transition Metal Doped $Mg_4$ Clusters towards Molecular Hydrogen Adsorption: A DFT Study