Enhancing the Hydrogen Storage Performance of TiFe-based Alloys Through Multi-Elemental Substitution: From Theoretical Strategies to Ti(Zr)–Fe(V) Experimental Results

TiFe is a cost-effective intermetallic candidate for large-scale hydrogen storage, yet its practical use is hindered by a severe activation barrier (high pressure and temperature above 400°C). This study investigates the effects of minor Zr and V substitution on the structural and thermodynamic properties of TiFe. Using X-ray diffraction, electron microscopy, and Mössbauer spectroscopy, we demonstrate that these substituents significantly reduce activation temperatures with only a minor decrease in total capacity. Mössbauer results reveal electronic changes and structural disorder that are critical to facilitating hydrogen absorption. Our findings confirm that strategic doping with Zr and V offers a viable pathway to optimizing TiFe-based materials for practical, cost-effective hydrogen storage.