Hydrogen Storage Capacity of Lead‐Free Perovskite NaMTH3 (MT=Sc, Ti, V): A DFT Study

Hydrogen is a promising clean energy carrier, but its storage is challenging. In this study, we investigate the potential of NaM T H 3 (M T =Sc, Ti, V) hydride perovskite as solid‐state hydrogen storage material. Using density functional theory (DFT), we comprehensively analyze their structural, hydrogen storage, phonon, electronic, elastic, and thermodynamic properties. Mechanical stability is assessed through calculation of lattice parameters, bulk and shear moduli, Poisson’s ratio, and Young’s modulus based on elastic constants. All three hydrides were found to be stable mechanically. Furthermore, the anisotropy factor was also investigated. Results show that the investigated hydrides are brittle and metallic. Their metallic character is due to the significant interplay between phonons and electrons. We also investigated their enthalpy, entropy, free energy, Debye temperatures, and specific heat capacities to investigate thermal stability.