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Investigating hydrogen sorption in hydride-forming materials is essential for advancing a wide range of industrial technologies, particularly hydrogen storage. Among such materials, LaNi5 is a well-established candidate due to its ability to form multiple hydride phases. In this work, density-functional-theory calculations, as implemented in the VASP code, were employed to investigate the structural, energetic, and magnetic properties of hydrogen-doped LaNi5 structures. First, the equilibrium lattice parameters of the pristine LaNi5 were determined. Subsequently, a series of hydrogenated configurations was constructed by introducing hydrogen atoms into interstitial sublattices of the host structure, specifically the 2b, 6c (in two distinct configurations), and 12d sites. In these models, the selected sublattices were assumed to be fully occupied by hydrogen. An additional configuration was also considered, in which hydrogen simultaneously occupied all of the above-mentioned interstitial sites. Furthermore, the thermodynamic end-member LaSn5H6 was investigated using first-principles calculations. The results obtained can serve as input for thermodynamic modeling within the CALPHAD (CALculation of PHAse Diagrams) framework. Our results provide insight into the effect of hydrogen incorporation on the structural stability and magnetic properties of LaNi5-based hydrogen storage materials.
Keywords: hydrogen storage, H-La-Ni-Sn, LaNi5, LaNi5Hy, LaSn5H6, DFT, VASP© This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.