Computational exploration of hydrogen storage potential in Mg2LiXH6 (X = Ti, V) hydrides via DFT and AIMD simulations.

RSC Adv · 2026 · PMC13187906 · PMID 42170083

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an increasing trendno p-value reported

21 According to Table 1 , the calculated lattice constants for Mg 2 LiTiH 6 and Mg 2 LiVH 6 are 7.17 Å, and 6.98 Å, respectively, indicating an increasing trend with the atomic radius of the alkaline-earth metal.

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Computational exploration of hydrogen storage potential in Mg&lt;sub&gt;2&lt;/sub&gt;LiXH&lt;sub&gt;6&lt;/sub&gt; (X = Ti, V) hydrides &lt;i&gt;via&lt;/i&gt; DFT and AIMD simulations.

The sentences

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.