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Open access Aug 2026

DFT and AIMD insights into the stability and hydrogen storage performance of Na2XH6 (X = Cr, Mn, and Fe) perovskite hydrides

Perovskite-derived materials have appeared as viable alternatives for hydrogen (H2) storage due to their high efficiency, structural stability and environmental compatibility. In this work, a comprehensive density functional theory (DFT) investigation was performed to evaluate the hydrogen storage potential of Na2XH6 (...

M. Kaleem, Sanober Kanwal, A. Khan et al. · 0 citations

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