Metal hydrides have been widely used in H2 storage application because of their superior property. Among them, perovskite-type metal hydrides are considered as promising candidates of hydrogen storage due to their diversity in crystalline structure and distinctive physicochemical properties.
This attracted many researchers to the investigation into them. However, only a few papers have focused on the structure, thermal analysis and dehydrogenation kinetic properties of KxNa1-xMgH3 hydride, and yet they failed to provide full theoretical insights into the material properties of double perovskite-type hydride NaKMg2H6.
Jo Son Il, a section head at the Faculty of Material Science and Technology, elucidated the hydrogen storage property of metal hydride NaKMg2H6 by the first-principles.
Based on electronic properties, geometric factors, elastic constants and self-consistent phonon calculations, he found that NaKMg2H6 is dynamically and mechanically stable in cubic phase at elevated temperatures.
He illustrated that gravimetric and volumetric H2 storage capacities are 5.19% and 72.548g/L, respectively, and H2 desorption temperature is 470.4K.
You can find the details in his paper “Elucidating the Hydrogen Storage Property of Perovskite-Type Metal Hydride NaKMg2H6 from First-Principles” in “Proceedings of KUTIC-2025”.