HAL (France)
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Advanced study of hydrogen storage by substitutional doping of Mn and Ti in Mg 2 Ni phase
The substitutional doping of Mn and Ti in Mg 2 Ni phase has been investigated by first principles density functional theory calculations. The calculation of enthalpy of formation shows that among the four different lattice sites of Mg(6f), Mg(6i), Ni(3b) and Ni(3d) in Mg 2 Ni unit cell, the most pre
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