Publication details
Quantum-mechanical study of LaNiSn intermetallic phase containing hydrogen atoms
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| Year of publication | 2025 |
| Type | Conference abstract |
| MU Faculty or unit | |
| Citation | |
| Description | Energy storage is one of the key challenges in achieving a complete transition to renewable energy sources, with hydrogen storage being one of the most promising solutions. Metal hydrides offer a viable platform for hydrogen storage. However, further research is needed to identify compositions that combine high hydrogen capacity with fast hydrogen capture and release at reasonable temperatures. The La-Ni-Sn system is known for its intriguing structural and electronic properties, particularly in hydrogen storage and energy applications. The phase LaNi5 and the ternary phase LaNiSn are known to form multiple hydrides. Most of these hydrides have not been extensively studied yet. Using a quantum-mechanical approach, we focus on one of the hydrides, the stoichiometric H1LaNiSn phase, investigating its stability, equilibrium properties, phonons, electronic structure and hydrogen absorption behavior. Our calculations are based on the Density Functional Theory (DFT) using the Vienna Ab initio Simulation Package (VASP). The Generalized Gradient Approximation (GGA) in the Perdew-Burke-Ernzerhof (PBE) parametrization was employed for the exchange-correlation functional and Projector Augmented Wave (PAW) potentials were used to describe the interaction between core and valence electrons. These calculations offer valuable information on the thermodynamic stability and electronic structure of the H1LaNiSn phase, which are crucial for understanding its behavior in hydrogen storage applications. We determined ground-state properties including the lattice parameters (a = 7.3115 A, b = 8.6992 A and c = 4.4593 A), the electronic density of states as well as the phonon band structure and the temperature dependencies of thermodynamic quantities such as free energy, entropy and heat capacity within the harmonic approximation. Importantly, the H1LaNiSn phase was found mechanically stable. |
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