Hydrogen solid storage: First-principles study of ZrNiH3

Ab initio electronic, dynamic, and thermodynamic properties of isotopic lithium hydrides (6LiH, 6LiD, 6LiT, 7LiH, 7LiD, and 7LiT)

“…Concerning the energy band structure in the vicinity of E f , it is seen that the valence band maximum lying at the X point and the conduction band minimum lying at the X point. The gap was calculated to be 2.93 eV, which is in good agreement with the other calculated value of 3.2 eV [36]; it indicates that the material is non-metallic with direct-band-gap. As usual, DFTbased methods usually underestimate the band-gap energy.…”

Structural and elastic properties of LiBH4 for hydrogen storage applications

“…1). The unit cell parameters of this structure are a = 7.17858(4), b = 4.43686 (2), c = 6.80321(4) Å [7]. The same Pnma structure was also reported by Züttel et al [8] using the synchrotron powder diffraction.…”

“…However, an efficient way to store hydrogen, in particular for mobile applications, remains a challenge [1]. Light weight hydrides (LWH) are very promising and potential candidates as future hydrogen storage materials (HSM) thereby they have received considerable attention in the recent years as reported in the literature [1][2][3]. Among the candidates, LiBH 4 receive very particular attention because of its light weight and high gravimetric hydrogen capacity (18.5 wt%) [3].…”

Dependence of Mg, Be and Al substitution on the hydrogen storage characteristics of ZrNiH 3

“…Such hybridization is assumed to be responsible for the high stability of ZrNiH 3 . These results are in good agreement with previous works reported in the literature, 38,40,41,43 which supports the calculations performed based on modeling approximations according to the PWSCF method with the GGA parameterization.…”