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Article Dans Une Revue International Journal for Simulation and Multidisciplinary Design Optimization (IJSMDO) Année : 2014

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

Résumé

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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Dates et versions

hal-02300249 , version 1 (29-09-2019)

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  • HAL Id : hal-02300249 , version 1

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Omar El Kedim, Liwu Huang, David Bassir. Advanced study of hydrogen storage by substitutional doping of Mn and Ti in Mg2Ni phase. International Journal for Simulation and Multidisciplinary Design Optimization (IJSMDO), 2014, 5 (A24). ⟨hal-02300249⟩
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