Hydrogen storage application of Zn-based hydride-perovskites: a computational insight.

Our investigation focused on an in-depth examination of the physical properties of KZnH3 and NaZnH3, with lattice parameters of 4.04 and 3.72 Å, respectively. Both compounds exist stably in a cubic structure and exhibit metallic behavior with no band gap. At the Fermi level, the total and partial densities of states exhibit a significant conductivity, confirming the metallic behavior. These materials have brittle and anisotropic properties. Because of their greater bulk modulus, average shear modulus, and Young's modulus, NaZnH3 appears harder compared to KZnH3. Optical properties indicate significant absorption and optical conductivity in the energy spectrum of 6–9 eV. NaZnH3 has a greater static refractive index and reflectivity as compared to KZnH3. The research on hydrogen storage suggests that both of these materials can store hydrogen, however, NaZnH3 is a more promising candidate due to its higher hydrogen storage capability. [ABSTRACT FROM AUTHOR]