Hydrogen Storage Capacity of Lead‐Free Perovskite NaMTH3 (MT=Sc, Ti, V): A DFT Study
Zia ur Rehman,
Muhammad Awais Rehman,
Suliman Yousef Alomar
et al.
Abstract:Hydrogen is a promising clean energy carrier, but its storage is challenging. In this study, we investigate the potential of NaMTH3 (MT=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 e… Show more
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