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Interfacial Modulation for Anti-Disproportionation in Zr-Nb-Fe-Ni Based Hydrogen Isotope Storage Alloys Driven by
Zhiyi Yang1, Yuxiao Jia1, Yang Liu1
1State Key Laboratory of Silicon and Advanced Semiconductor Materials; School of Materials Science and Engineering, Zhejiang University, Hangzhou, China.
Advanced Materials (Deerfield Beach, Fla.)
|February 11, 2026
Summary
Minor niobium substitution significantly enhances Zr₂Fe-based alloys
Area of Science:
- Materials Science
- Hydrogen Storage
- Surface Chemistry
Background:
- Zr₂Fe-based alloys are promising for hydrogen storage but suffer from thermal/hydrogen-induced disproportionation.
- Disproportionation leads to alloy degradation, limiting practical applications.
Purpose of the Study:
- To investigate interfacial transport inhibition as a strategy to enhance disproportionation resistance in Zr₂Fe-based alloys.
- To develop a novel alloy composition with improved stability and hydrogen storage properties.
Main Methods:
- Theoretical screening and alloy design.
- Experimental synthesis and characterization of Zr₁·₉Nb₀·₁Fe₀·₇Ni₀·₃ alloy.
- Thermodynamic and kinetic analyses.
- Density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations.
Main Results:
- Nb substitution effectively inhibits disproportionation by acting as interfacial pinning centers.
- The modified alloy (Zr₁·₉Nb₀·₁Fe₀·₇Ni₀·₃) exhibits ultralow equilibrium hydrogen pressure and fast absorption kinetics.
- Enhanced resistance to disproportionation and excellent cycling stability were achieved under harsh conditions.
Conclusions:
- Interfacial kinetic engineering is a viable strategy to suppress disproportionation in Zr₂Fe-based hydrogen storage alloys.
- Nb substitution kinetically retards disproportionation-related atomic rearrangement and phase transformation.
- This work provides a new perspective for designing stable hydrogen storage materials.
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