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Adsorption and dissociation properties of hydrogen on Ni-adsorbed and -substituted Mg17Al12 (100) surface are investigated systematically by means of the density functional theory calculations. Results show that one Ni atom prefers to adsorb on MgMg bridge site of the surface with adsorption energy −4.90 eV. For substitution systems, the Mg17Al12 (100) surface doped with 3.94 wt% and 7.69 wt% of Ni...
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