Quantum-mechanical study of HLaNiSn intermetallic

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27360%2F25%3A10260083" target="_blank" >RIV/61989100:27360/25:10260083 - isvavai.cz</a>

Result on the web

<a href="https://www.confer.cz/metal/2025/5089-quantum-mechanical-study-of-lanisn-intermetallic-phase-containing-hydrogen-atoms" target="_blank" >https://www.confer.cz/metal/2025/5089-quantum-mechanical-study-of-lanisn-intermetallic-phase-containing-hydrogen-atoms</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.37904/metal.2025.5089" target="_blank" >10.37904/metal.2025.5089</a>

Result language

angličtina

Original language name

Quantum-mechanical study of HLaNiSn intermetallic

Original language description

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 dueto their high volumetric density of hydrogen and safety. However, further research is needed to identifycompositions that combine high hydrogen capacity with fast hydrogen uptake and release at reasonableoperating temperatures. The La-Ni-Sn system exhibits notable structural and electronic properties, making ita candidate for hydrogen storage and energy applications. The binary compound LaNi₅ and the ternary phaseLaNiSn are known to form multiple hydrides, many of which remain poorly characterized. Using a quantummechanicalapproach, this study focuses on the stoichiometric H₁LaNiSn phase, namely its stability,equilibrium properties, phonons, electronic structure and hydrogen absorption behavior. These results offercritical insight into the thermodynamic stability and electronic structure of H₁LaNiSn, enhancing theunderstanding 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 heatcapacity) within the harmonic approximation. Importantly, the H₁LaNiSn phase was found to be mechanicallystable, supporting its viability as a hydrogen storage material.

Czech name

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Czech description

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Type

D - Article in proceedings

CEP classification

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OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2025

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Article name in the collection

METAL 2025 : 34th International Conference on Metallurgy and Materials : conference proceedings : May 21 - 23, 2025, Orea Congress Hotel Brno, Czech Republic, EU

ISBN

978-80-88365-27-3

ISSN

2694-9296

e-ISSN

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Number of pages

6

Pages from-to

434-439

Publisher name

Tanger

Place of publication

Ostrava

Event location

Brno

Event date

May 21, 2025

Type of event by nationality

WRD - Celosvětová akce

UT code for WoS article

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