Abstract
High-entropy hydrogen storage alloys possess immense potential for composition-performance modulation, yet they currently struggle to strike a balance between high capacity, stability, and low-temperature dehydrogenation. In this work, a novel TiZrCrMnNi(VFe) high-entropy alloy (HEA) was designed and dual-phase synergistic effect during the de-/hydrogenation processes was proposed. Specifically, the as-synthesized TiZrCrMnNi(VFe) alloy comprises two approximate C14 Laves phases, denoted as C14-Ⅰ and C14-Ⅱ phases. A noteworthy feature is that TiZrCrMnNi(VFe) HEA can rapidly reach a saturated capacity of 1.83 wt% H2 at 0 °C without any activation treatment, and then desorb 1.77 wt% H2 with a low onset dehydrogenation temperature of 20 °C. Based on experimental evidence and DFT calculations, it is concluded that dual-phase structure offers a distinguished phenomenon of binding energy crossover. Accordingly, compared with a single C14 phase, the structure with two C14 phases produces dual-phase synergistic effect, facilitating the de-/hydrogenation processes by lowering the energy barrier. In addition, the existence of phase boundaries also improves the activation performance of the alloy. Consequently, TiZrCrMnNi(VFe) HEA has excellent activation and low-temperature de-/hydrogenation performance. The innovative outcomes here provide a valuable reference for subsequent research on the low temperature de-/hydrogenation of HEAs.
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