Tailoring hydrogen storage performance of Mg-Mg₂Ni alloys: synergistic effects of composition and phase formation with first-principles insights.

ABSTRACT: This work investigates the impact of Mg/Ni atomic ratios (75 : 25 and 66.7 : 33.3) on the formation of Mg₂Ni phases and their hydrogen storage performance. Mg-Ni alloys were synthesized by vacuum casting at 1073 K followed by high-energy ball milling and were evaluated through both experimental methods and density functional theory (DFT) simulations. DFT calculations revealed that hydrogen absorption in Mg₂Ni is thermodynamically more favorable than in pure Mg, with enthalpy values consistent with experimental results. Hydrogenation tests at 588 K under 20 MPa demonstrated superior performance for the Mg-25Ni alloy, which achieved a higher storage capacity (3.76 wt%) and faster kinetics than Mg-33Ni (3.53 wt%). The improved performance is attributed to the enhanced fo

SUBMITTER: Lai DV 

PROVIDER: S-EPMC12400306 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature