Stability, electronic structure and thermodynamic properties of nanostructured mgh2 thin films

Omar Mounkachi, Asmae Akrouchi, Ghassane Tiouitchi, Marwan Lakhal, Elmehdi Salmani, Abdelilah Benyoussef, Abdelkader Kara, Abdellah El Kenz, Hamid Ez‐zahraouy, Amine El Moutaouakil

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


Magnesium is an attractive hydrogen storage candidate due to its high gravimetric and volumetric storage capacities (7.6 wt.% and 110 gH2/l, respectively). Unfortunately, its use as a storage material for hydrogen is hampered by the high stability of its hydride, its high dissociation temperature of 573–673 K and its slow reaction kinetics. In order to overcome those drawbacks, an important advancement toward controlling the enthalpy and desorption temperatures of nanostructured MgH2 thin films via stress/strain and size effects is presented in this paper, as the effect of the nano‐structuring of the bulk added to a biaxial strain on the hydrogen storage properties has not been previously investigated. Our results show that the formation heat and decomposition temperature correlate with the thin film’s thickness and strain/stress effects. The instability created by decreasing the thickness of MgH2 thin films combined with the stress/strain effects induce a significant enhancement in the hydrogen storage properties of MgH2.

Original languageEnglish
Article number7737
Issue number22
Publication statusPublished - Nov 1 2021


  • DFT calculations
  • Hydrogen storage
  • MgH2 thin films
  • Size
  • Strain
  • Stress

ASJC Scopus subject areas

  • Control and Optimization
  • Energy (miscellaneous)
  • Engineering (miscellaneous)
  • Energy Engineering and Power Technology
  • Electrical and Electronic Engineering
  • Fuel Technology
  • Renewable Energy, Sustainability and the Environment


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