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Advanced study of hydrogen storage by substitutional doping of Mn and Ti in Mg₂Ni phase

Author： Elkedim Omar Huang Liwu Bassir David

Publisher： Edp Sciences

E-ISSN： 1779-6288|5|issue|A24-A24

ISSN： 1779-627x

Source： International Journal for Simulation and Multidisciplinary Design Optimization, Vol.5, Iss.issue, 2014-07, pp. : A24-A24

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Abstract

The substitutional doping of Mn and Ti in Mg₂Ni 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 Mg₂Ni unit cell, the most preferable site of substitution of Mn in Mg₂Ni lattice has been confirmed to be Mg(6i) lattice site. The most preferable site of Ti substitution in Mg₂Ni lattice is Mg(6i) position and the stability of Ti-doped Mg₂Ni decreases with the increase of substitution quantity of Ti for Mg.

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