Stability and hydrogen storage performance of Na 2 LiXH 6 (X = Zr, V, Cr) double perovskite hydrides via DFT and AIMD

Muhammad Kaleem, Malik Muhammad Asif Iqbal, Asif Nawaz Khan

原始摘要（英文原文）· Original abstract

This study aims to provide a comprehensive first-principles investigation, based on density functional theory (DFT) using the GGA-PBE functional, of Na 2 LiXH 6 (X = Zr, V, Cr) double perovskite hydrides that crystallize in the Fm 3̄ m (225) space group.

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Stability and hydrogen storage performance of Na <sub>2</sub> LiXH <sub>6</sub> (X = Zr, V, Cr) double perovskite hydrides <i>via</i> DFT and AIMD

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