Energetic, structural, and electronic properties of hydrogenated Al12P12 nanocluster

► The H atom adsorption is thermodynamically feasible on the both P and Al atoms of the Al12P12 cluster. ► The two H atoms prefer to adsorb on the top sites of two Al atoms of a 4-membered ring of the cluster surface. ► The HOMO/LUMO gap of Al12P12 is dramatically reduced upon H adsorption on its P atoms. ► The average binding energy of two H atoms is obviously found to be greater than that of one H atom.