2014
DOI: 10.1051/smdo/2014004
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Advanced study of hydrogen storage by substitutional doping of Mn and Ti in Mg2Ni phase

Abstract: -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 preferable site of substitution of Mn in Mg 2 Ni lattice has been confirmed to be Mg(6i) lattice site. The most preferable site of Ti substitution in Mg 2 Ni lattice is Mg(6i) position and the stability of Ti-doped Mg… Show more

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Cited by 2 publications
(1 citation statement)
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“…Mg-based alloys have received increasing attentions for hydrogen storage applications due to their high storage capacity, good reversibility, low specific weight and rich natural resources [1][2][3][4][5][6][7][8][9]. Among the Mg-based alloys, the intermetallic Mg 2 Ni is of greatest interest for hydrogen storage because of its relatively high hydrogen capacity (*3.6 wt%) and higher stability in air as compared to pure magnesium [10].…”
Section: Introductionmentioning
confidence: 99%
“…Mg-based alloys have received increasing attentions for hydrogen storage applications due to their high storage capacity, good reversibility, low specific weight and rich natural resources [1][2][3][4][5][6][7][8][9]. Among the Mg-based alloys, the intermetallic Mg 2 Ni is of greatest interest for hydrogen storage because of its relatively high hydrogen capacity (*3.6 wt%) and higher stability in air as compared to pure magnesium [10].…”
Section: Introductionmentioning
confidence: 99%