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 (...