Hydrogen storage properties of Mg98.5Gd1Zn0.5 and Mg98.5Gd0.5Y0.5Zn0.5 alloys containing LPSO phases

Abstract In this work, the as-cast Mg-rich Mg98.5Gd1Zn0.5 and Mg98.5Gd0.5Y0.5Zn0.5 alloys are prepared by the semi-continuous casting method, and their hydrogen storage performance and catalytic mechanisms are investigated by experimental and first-principles calculations approaches. The results show that the LPSO phases decompose and in-situ form the RE(Gd/Y)Hx(x = 2,3) nano-hydrides upon hydrogenation. These nano-hydrides not only serve as the in-situ catalysts to promote the hydrogen ab/desorption of Mg matrix, but also present the pinning effect to inhibit the growth of Mg/MgH2 grains during hydrogenation and dehydrogenation. Comparatively, the two alloys exhibit the similar hydrogen absorption kinetics, while the hydrogen desorption kinetics of Mg98.5Gd1Zn0.5 is superior to that of Mg98.5Gd0.5Y0.5Zn0.5. The first-principles calculations reveal that the GdH2 and YH2 hydrides exhibit different catalytic effects on weakening the bond strength of H–H within H2 and Mg–H within MgH2, which interprets well the differences in the hydrogen ab/desorption kinetics between Mg98.5Gd1Zn0.5 and Mg98.5Gd0.5Y0.5Zn0.5 alloys.