Accentuating the Competency of $3d$ Transition Metal Doped $M{g}_4$ Clusters towards Molecular Hydrogen Adsorption: A DFT Study

Bishwajit Boruah, Bulumoni Kalita

Density functional theory $(DFT)$ studies show that doping of $3dTM$ atoms into $M{g}_4^{0,+}(TMM{g}_3^{0,+})$ can alter the endothermic nature of molecular hydrogen adsorption on ba…