Phase stability of La-Ni-Sn-H materials intended for hydrogen
storage

a 2025

Phase stability of La-Ni-Sn-H materials intended for hydrogen storage

FRIÁK, Martin; Sabina KOVAŘÍKOVÁ OWEIS; Kateřina DOČKALOVÁ; Anna HUŇAŘOVÁ; Jana PAVLŮ et al.

Základní údaje

Originální název

Phase stability of La-Ni-Sn-H materials intended for hydrogen storage

Autoři

FRIÁK, Martin; Sabina KOVAŘÍKOVÁ OWEIS; Kateřina DOČKALOVÁ; Anna HUŇAŘOVÁ; Jana PAVLŮ ; Ondřej ZOBAČ; David HOLEC; Monika KAWULOKOVÁ; Simona ZLÁ a Bedřich SMETANA

Vydání

the 2025 Fall Meeting of the European Materials Research Society (E-MRS), 2025

Další údaje

Jazyk

angličtina

Typ výsledku

Konferenční abstrakt

Obor

10403 Physical chemistry

Stát vydavatele

Polsko

Utajení

není předmětem státního či obchodního tajemství

Označené pro přenos do RIV

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

Density Functional Theory (DFT); La-Ni-Sn-H materials; structural, electronic, thermodynamic, magnetic, and elastic characteristics

Změněno: 22. 3. 2026 01:05, doc. Mgr. Jana Pavlů, Ph.D.

Anotace

V originále

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.

Návaznosti

LM2015085, projekt VaV

Název: CERIT Scientific Cloud (Akronym: CERIT-SC)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CERIT Scientific Cloud

LM2023054, projekt VaV

Název: e-Infrastruktura CZ

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, e-Infrastruktura CZ

90254, velká výzkumná infrastruktura

Název: e-INFRA CZ II

Citovat

FRIÁK, Martin; Sabina KOVAŘÍKOVÁ OWEIS; Kateřina DOČKALOVÁ; Anna HUŇAŘOVÁ; Jana PAVLŮ; Ondřej ZOBAČ; David HOLEC; Monika KAWULOKOVÁ; Simona ZLÁ a Bedřich SMETANA. Phase stability of La-Ni-Sn-H materials intended for hydrogen storage. In the 2025 Fall Meeting of the European Materials Research Society (E-MRS). 2025.

@proceedings{2562126,
   author = {Friák, Martin and Kovaříková Oweis, Sabina and Dočkalová, Kateřina and Huňařová, Anna and Pavlů, Jana and Zobač, Ondřej and Holec, David and Kawuloková, Monika and Zlá, Simona and Smetana, Bedřich},
   booktitle = {the 2025 Fall Meeting of the European Materials Research Society (E-MRS)},
   keywords = {Density Functional Theory (DFT); La-Ni-Sn-H materials; structural, electronic, thermodynamic, magnetic, and elastic characteristics},
   language = {eng},
   title = {Phase stability of La-Ni-Sn-H materials intended for hydrogen storage},
   year = {2025}
}

TY  - CONF
ID  - 2562126
AU  - Friák, Martin - Kovaříková Oweis, Sabina - Dočkalová, Kateřina - Huňařová, Anna - Pavlů, Jana - Zobač, Ondřej - Holec, David - Kawuloková, Monika - Zlá, Simona - Smetana, Bedřich
PY  - 2025
TI  - Phase stability of La-Ni-Sn-H materials intended for hydrogen storage
KW  - Density Functional Theory (DFT)
KW  - La-Ni-Sn-H materials
KW  - structural, electronic, thermodynamic, magnetic, and elastic characteristics
N2  - 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.
ER  -

FRIÁK, Martin; Sabina KOVAŘÍKOVÁ OWEIS; Kateřina DOČKALOVÁ; Anna HUŇAŘOVÁ; Jana PAVLŮ; Ondřej ZOBAČ; David HOLEC; Monika KAWULOKOVÁ; Simona ZLÁ a Bedřich SMETANA. Phase stability of La-Ni-Sn-H materials intended for hydrogen storage. In \textit{the 2025 Fall Meeting of the European Materials Research Society (E-MRS)}. 2025.

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