Phase stability of La-Ni-Sn-H materials intended for hydrogen storage
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| Year of publication | 2025 |
| Type | Conference abstract |
| MU Faculty or unit | |
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| Description | The La-Ni-Sn compounds are considered promising candidates for future hydrogen-storage applications. Some phases from the La-Ni-Sn system have been insufficiently studied so far, and some critically important data are missing. We have, therefore, employed quantum-mechanical calculations combined with experiments to assess the stability of several La-Ni-Sn-H materials. Our study covers (i) binary La2Ni7 as well as La5Ni19 in the hexagonal and trigonal structure, (ii) ternary LaNi5-based ternaries La(Ni,Sn)5 with several Sn concentrations and a partial sublattice disorder, as well as (iii) hydrogen-containing quaternaries HLaNiSn and H2LaNiSn. We found La2Ni7 stable thermodynamically and mechanically but not dynamically due to the presence of imaginary-phonon modes. The two La5Ni19 phases are also thermodynamically and mechanically stable, and their structural, electronic, thermodynamic, magnetic, and elastic characteristics are very similar. Regarding the LaNi5-based ternaries La(Ni,Sn)5, we identified a miscibility gap with respect to the tin content, which was confirmed experimentally. Lastly, the two hydrogen-containing quaternaries HLaNiSn and H2LaNiSn were computed thermodynamically, mechanically and dynamically stable featuring specific high-energy hydrogen-related phonon states. |
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