Huang, L.W., Elkedim, O., Nowak, M., Chassagnond, R. and Jurczyk, M. (2012) Mg2-xTixNi (x = 0, 0.5) Alloys Prepared by Mechanical Alloying for Electrochemical Hydrogen Storage: Experiments and First-Principles Calculations. International Journal of Hydrogen Energy, 37, 14248-14256.
http://dx.doi.org/10.1016/j.ijhydene.2012.07.036

has been cited by the following article:

• TITLE: The Structures and Properties of Y-Substituted Mg2Ni Alloys and Their Hydrides: A First-Principles Study

  AUTHORS: Yuanyuan Li, Gaili Sun, Yiming Mi

  KEYWORDS: Mg2Ni Alloys, Y Substitution, Hydrides, First-Principles

  JOURNAL NAME: American Journal of Analytical Chemistry, Vol.7 No.1, January 25, 2016

  ABSTRACT: The structures and properties of Y-substituted Mg2Ni alloys and the corresponding hydrides are investigated by a first-principles plane-wave pseudopotential method within density functional theory. Results show that Mg2Ni has the best structural stability when Y atom occupies the Mg(6f) lattice sites. The calculated enthalpies of formation for Mg2Ni, Mg2NiH4 and Mg15YNi8H32 are -51.612, -64.667 and -62.554 kJ/mol, respectively. It is implied that the substitution of Y alloying destabilizes the stability of the hydrides. Moreover, the dissociated energies of H atoms are decreased significantly, indicating that Y alloying benefits the improvement of the dehydrogenating properties of Mg2Ni hydrides. The calculation and analysis of the electronic structures suggest that there is a stronger interaction between H and Ni atoms than the interaction between H and Mg atoms in Mg2NiH4. However, the Ni-H bond is weakened by the substitution of Y. Therefore, the substitution is an effective technique to decrease the structural stability of the hydrides and benefit for hydrogen storage.