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K2LiXH6 (X = Zr; Mn) double perovskite hydrides for hydrogen storage: a DFT and AIMD investigation
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DOI：10.1039/D6CP00059B.png)
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Abstract
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Perovskites have attracted consideration as possible materials for efficient and environmentally friendly hydrogen storage. This study employed density functional theory (DFT) analysis and ab initio molecular dynamics (AIMD) simulations to study the structural; mechanical; electronic; optical; and thermodynamic properties of K2LiXH6 (X = Zr; Mn) double perovskite hydrides. Both compounds exhibit a cubic Fmm phase; as evidenced by suitable tolerance factors of 0.99 (Zr) and 1.00 (Mn) and negative formation energies of −0.94 and −0.76 eV per atom; confirming their thermodynamic feasibility. The dynamic and thermal stability of the system has been confirmed by phonon dispersion and AIMD simulations. The gravimetric capacities of K2LiZrH6 and K2LiMnH6 were found to be 3.32 and 4.14 wt%; with desorption temperatures of 346.59 and 280.57 K. K2LiMnH6 shows a desorption temperature within the practical hydrogen release window (233–333 K); indicating more favorable thermodynamics than K2LiZrH6. Both compounds satisfy the Born mechanical stability criteria. The computed Poisson's ratios (ν = 0.20 and 0.17) and Pugh's ratios (B/G = 1.29 and 1.37) indicate the brittle nature of the materials. Electronic analysis showed metallic character; while thermodynamic parameters; including heat capacity; enthalpy; entropy; and free energy; reveal stable temperature-dependent trends. These analyses highlight K2LiXH6 (X = Zr; Mn) as strong contenders for hydrogen storage and energy conversion technologies.
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