In this paper, using density functional theory (DFT), we investigate the impact of mechanical
treatment in terms of uniaxial and biaxial strains on both hydrogenation states of magnesium …

Hydrogen is a promising clean energy carrier, but its widespread adoption relies on the
development of efficient and safe storage solutions. Solid-state materials have emerged as …

The rare earth elements are believed to catalyze the reversible reaction between
magnesium and hydrogen and reduce the thermal stability of MgH 2 by weakening the Mg …

Hydrogen is one of the most promising ideal energy vectors for solving the current
environmental pollution and energy crisis. Safe and efficient hydrogen storage and …

Reducing particle size and modifying surface state by ball milling are recognized as a useful
method to improve the hydrogen absorption kinetics of Mg-based alloys. In order to obtain …

With the increasing energy crisis and environmental problems, there is an urgent need to
seek an efficient renewable energy source, and hydrogen energy is considered one of the …

In the present study, the crystal structure, phonon dispersion curves, stability,
de/hydrogenation thermodynamic and kinetic properties of Perovskite MgCoH 3 hydride …

In this investigation, mechanical grinding was applied to fabricating the Mg-based alloys La
7 Sm 3 Mg 80 Ni 10+ 5 wt.% M (M= None, TiO 2, La 2 O 3)(named La 7 Sm 3 Mg 80 Ni 10–5 …

In this study, we perform a computational experiment to inspect the impact of native Zr/Ni
defects and H-doping atoms on the electrochemical and thermodynamic properties of the AB …

In this study, a novel superalkali NLi 4 decorated Boron doped graphene/magnesium
hydride heterojunction NLi 4-BGra/MgH 2 was designed using density functional theory …