Ni-induced electronic modulation and structural resilience in TiMn-based AB 2 -type alloys for ultra-stable hydrogen storage

TiMn-based AB2-type alloys have emerged as promising candidates for large-scale hydrogen storage applications due to their high theoretical capacity, room-temperature reversibility, and cost-effectiveness. However, their practical deployment has been hindered by sluggish activation kinetics and insufficient cyclic stability. In this study addresses these limitations through strategic Ni substitution at Fe sites in the B-side sublattice, guided by first-principles calculations and experimentally validated via vacuum arc melting. The optimized Ti0.65Zr0.35Cr0.85Mn0.95Fe0.196Ni0.004 alloy demonstrates exceptional hydrogen storage performance, attributed to the charge redistribution among all constituent atoms in…