Open Access Conference Proceedings

Energy storage remains a central challenge in realizing a complete transition to renewable energy sources, with hydrogen storage emerging as a particularly promising solution. Metal hydrides offer a viable platform due to their high volumetric density of hydrogen and safety. However, further research is needed to identify compositions that combine high hydrogen capacity with fast hydrogen uptake and release at reasonable operating temperatures. The LaNiSn system exhibits notable structural and electronic properties, making it a candidate for hydrogen storage and energy applications. The binary compound LaNi₅ and the ternary phase LaNiSn are known to form multiple hydrides, many of which remain poorly characterized. Using a quantum-mechanical approach, this study focuses on the stoichiometric H₁LaNiSn phase, namely its stability, equilibrium properties, phonons, electronic structure and hydrogen absorption behavior. These results offer critical insight into the thermodynamic stability and electronic structure of H₁LaNiSn, enhancing the understanding of its potential in hydrogen storage applications. We determined the ground-state properties, including the lattice parameters, the electronic density of states and the phonon band structure. Additionally, we evaluated the temperature dependencies of key thermodynamic quantities (free energy, entropy and heat capacity) within the harmonic approximation. Importantly, the H₁LaNiSn phase was found to be mechanically stable, supporting its viability as a hydrogen storage material.

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