Unveiling the hydrogen storage potential of LiBeF3: A first-principles approach

초록

This study utilizes first-principles calculations to thoroughly examine the physical characteristics of hydrogensubstituted LiBeF3 compounds with the objective of elucidating their viability for hydrogen storage applications. Notably, the optimized lattice parameters exhibit a reduction, decreasing from 3.45 & Aring; to 3.11 & Aring; upon the incorporation of hydrogen. The formation enthalpy computations, tolerance, and octahedral factors have assessed the structural stability of the studied compounds. Lattice dynamic stability has been asses by phonon dispersion curves, whereas MD simulations have been performed to ensure the thermodynamical stability of the studied hydrides. Furthermore, the computed elastic constants show that the studied compounds are stable mechanically. The analysis of the electronic properties reveals a trend of diminishing band gap correlating with the increasing hydrogen concentration. Furthermore, the bandgap renormalization effects have been evaluated with GGA and HSE03 formalisms, highlighting the resultant narrowing of the band gap. The hydrogen storage capacity was substantially enhanced, escalating from 1.80 to 13.74 wt%, attributed to the augmented hydrogen concentration within the host compound. This research is anticipated to make a noteworthy contribution to the ongoing and future investigations aimed at practical hydrogen storage solutions.

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