A comparative ab initio analysis of the stability, electronic, thermodynamic, mechanical, and hydrogen storage properties of SrZnH3 and SrLiH3 perovskite hydrides through DFT and AIMD Approaches

Recently, perovskite hydrides have gained attention as potential solid-state storage materials due to their safety and higher density. In this paper, the Density Functional Theory (DFT) and Ab Initio Molecular Dynamics (AIMD) was used to investigate the stability, electronic, mechanical, thermodynamic, and hydrogen storage properties of SrLiH 3 and SrZnH 3 hydride-types. The structural characteristics demonstrate that these materials exhibit a cubic phase with SrZnH 3 has the higher volume due it is higher lattice constant of 3.9 Å, compared to LiSrH 3 (3.81 Å). The phonon dispersion curves and formation energy values revealed that both compounds are dynamically and thermodynamically stable. AIMD simulations…

• US
  Université Sultan Moulay Slimane