Utilizing the Cambridge Serial Total Energy Package (CASTEP), we examined various properties of the compounds NaXH3 and KXH3 (where X represents Tc, Ru and Rh). These properties include structural, thermodynamic, hydrogen storage, optical, mechanical, and electronic. The studied compounds exhibit stables cubic crystal structures with lattice constants between 3.53 Å and 3.77 Å. Their mechanical and thermodynamic stability is confirmed by their elastic constants, phonon dispersion, and negative formation energies. The gravimetric hydrogen storage capacities are 2.44, 2.38, 2.35, 2.16, 2.11 and 2.08 wt percent for NaTcH3, NaRuH3, NaRhH3, KTcH3, KRuH3 and KRhH3, respectively. Notably, KTcH3 has the most practical hydrogen desorption temperature of 365 K. Electronic properties reveal a consistent metallic behavior across all compounds, opening possibilities for applications beyond hydrogen storage. Their calculated optical properties, including conductivity, absorption, and refractive index, suggest that KTcH3 may be suitable for use in optoelectronic devices and solar cells. Mechanical analysis highlights NaRuH3 as the hardest material, based on the investigated elastic moduli. These findings underscore the potential of sodium- and potassium-based perovskite hydrides not only for hydrogen storage but also for advanced energy systems, electronics, and optics.
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