Quantum-mechanical study of HLaNiSn intermetallic

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Quantum-mechanical study of HLaNiSn intermetallic

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Quantum-mechanical study of HLaNiSn intermetallic

Popis výsledku anglicky

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.

Druh

D - Stať ve sborníku

CEP obor

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OECD FORD obor

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

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název statě ve sborníku

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

—

Počet stran výsledku

6

Strana od-do

434-439

Název nakladatele

Tanger

Místo vydání

Ostrava

Místo konání akce

Brno

Datum konání akce

21. 5. 2025

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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