◆ RSC Advances2026-01-01· Dehydrogenation
Computational exploration of hydrogen storage potential in Mg <sub>2</sub> LiXH <sub>6</sub> (X = Ti, V) hydrides <i>via</i> DFT and AIMD simulations
Malik Muhammad Asif Iqbal, Muhammad Kaleem, Amna Nasir, Asif Nawaz Khan, Muhammad Abaidullah
原始摘要（英文原文）· Original abstract
DFT, phonon, and AIMD investigations reveal that Mg 2 LiXH 6 (X = Ti, V) double perovskite hydrides possess excellent structural stability, favorable dehydrogenation temperatures, and achieve >5 wt% H 2 capacity for solid-state hydrogen storage.
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