Computational and semiempirical design, and hydrogen storage behavior characterization of non-equiatomic Zr-Ti-Mn-Fe-Mo C14-Laves phase multicomponent alloy
(2026) Chemical Engineering Journal — p. 184088 (2026)
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- Abstract
- C14-Laves phase based multicomponent alloys demonstrate significant promise for solid state hydrogen storage thanks to the vast space of compositional design, easy activation process, and their severe lattice distortion, allowing for r apid kinetics andabsorption of substantial amounts of hydrogen at low to intermediate temperatures. In this paper, the non equiatomic Zr28Ti7Mn30Fe25Mo10 alloy was rationally designed by combining semiempirical parameters with computational thermodynamic tools such as CALPHAD method and Scheil model. Additionally, pressure composition temperature (PCT) diagrams were initially predicted using a thermodynamic model to assess the hydrogen equilibrium pressure of the alloy and subsequently refined based on exp erimental results to better reproduce the alloy’s hydrogen storage behavior. The alloy was prepared via arc melting and structurally crystallized as a single C14 Laves phase structure. Volumetric PCT measurements show a maximum hydrogen capacity of 1.56 wt % H/M=1.08) at 70 °C under 10 MPa, with equilibrium pressures increasing from 0.07 MPa (70 °C) to 0.46 MPa (130 °C) at H/M=0.5. C ontrasting with the sloping behavior predicted by the initial model , the refined model reproduces the experimental PCT diagrams more accurately, capturing a plateau like region consistent with a mixed absorption mechanism (α β transition). The alloy exhibits extremely fast kinetics with no incubation time and ~99% uptake within seconds, while absorbing >0.9 wt% near ambien t pressure. Thermodynamic analysis reveals moderate hydride stability ( ΔH𝐴𝑏𝑠≈−36 kJ/mol H2), enabling reversible storage at moderate temperatures, although full desorption requires ≥200 °C. The alloy retains ≥94% capacity after seven cycles, with excellent structural stability maintained despite lattice expansion and particle pulverization. Overall, this composition offers a favorable balance between low pressure operation, fast kinetics, and cycling stability, highlighting its potential for practi cal hydrogen storage.
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Citations
El Aalami, B., Esser, G., Idrissi, H., Filinchuk, Y., & Trabadelo, V. (2026). Computational and semiempirical design, and hydrogen storage behavior characterization of non-equiatomic Zr-Ti-Mn-Fe-Mo C14-Laves phase multicomponent alloy. Chemical Engineering Journal, 184088. https://doi.org/10.1016/j.cej.2026.184088 (Original work published 2026)