Exploring the structural, physical and hydrogen storage properties of Cr-based perovskites YCrH3 (Y = Ca, Sr, Ba) for hydrogen storage applications

Ceramics International, Год журнала: 2024, Номер 50(20), С. 39739 - 39747

Опубликована: Июль 25, 2024

Язык: Английский

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Physical properties of the XScH3 (X: Ca, and Mg) perovskite hydrides and their hydrogen storage applications

Journal of Physics and Chemistry of Solids, Год журнала: 2024, Номер 192, С. 112098 - 112098

Опубликована: Май 11, 2024

Язык: Английский

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A comparative ab initio analysis of the stability, electronic, thermodynamic, mechanical, and hydrogen storage properties of SrZnH3 and SrLiH3 perovskite hydrides through DFT and AIMD Approaches

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 105, С. 759 - 770

Опубликована: Янв. 27, 2025

Язык: Английский

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First principle investigation on the physical properties of rhodium-based XRhH3 (X= Na, Cs or Sr) perovskites hydride for hydrogen storage applications

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 101, С. 1448 - 1459

Опубликована: Янв. 8, 2025

Язык: Английский

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Investigation of structural, phonon, thermodynamic, electronic, and mechanical properties of non-toxic XZnH3 (X = Li, Na, K) perovskites for solid-state hydrogen storage: A DFT and AIMD approach

Journal of Energy Storage, Год журнала: 2025, Номер 112, С. 115492 - 115492

Опубликована: Янв. 24, 2025

Язык: Английский

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Investigation of hydrogen storage and energy harvesting potential of double perovskite hydrides A2LiCuH6 (A = Be/Mg/Ca/Sr): A DFT approach

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 102, С. 1329 - 1339

Опубликована: Янв. 17, 2025

Язык: Английский

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Computational assessment of NaXH3 (X = Nb, Sc, and Zr) hydride compounds for hydrogen storage applications: First-principles calculation

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 106, С. 921 - 934

Опубликована: Фев. 8, 2025

Язык: Английский

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First-principles investigation of Rb2CaH4 and Cs-doped Rb2CaH4: Unveiling their potential for hydrogen storage through mechanical and optoelectronic properties

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 116, С. 462 - 472

Опубликована: Март 13, 2025

Язык: Английский

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Novel vacancy-ordered RbKGeCl₆ and RbKGeBr₆ double perovskites for optoelectronic and thermoelectric applications: an ab-initio DFT study

Physica Scripta, Год журнала: 2024, Номер 99(6), С. 0659c8 - 0659c8

Опубликована: Май 22, 2024

Abstract The present study examines the key characteristics of new vacancy-ordered halide double perovskites, RbKGeCl 6 and RbKGeBr , encompassing elastic, structural, mechanical, optoelectronic, thermoelectric properties. Density Functional Theory (DFT) was employed to perform calculation properties, facilitating evaluation their potential applications in optoelectronic devices. DFT conducted using Quantum Espresso package alongside thermo_pw tool BoltzTraP codes. results revealed that two proposed compounds possess both chemical mechanical stability with optimized lattice constants recorded at 10.14 Å 10.72 for respectively. elastic properties materials suggested reasonably high moduli materials. Based on calculated electronic are classified as direct gap semiconductors, energy values 2.11 eV 0.80 GGA-PBE functional. Furthermore, use SCAN approximation yields more reliable 2.51 1.08 respective compounds. exhibited a absorption coefficient significantly low reflectivity within visible-ultraviolet spectrum. These findings strongly suggest promising under applications. materials, particularly figure merit, materials’ merit were found range from 0.73 0.75, respectively, between 300 K 800 K. Despite being lower, these comparable those some well-established including SiGe alloys (0.95), Bi 2 Te 3 (≈0.90), PbTe (≈0.80).

Язык: Английский

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Novel KXBr3 (X = Ca, Sr, Ba) lead-free halide perovskites for optoelectronic applications: A DFT investigation of mechanical and optoelectronic properties

Computational Condensed Matter, Год журнала: 2024, Номер 40, С. e00928 - e00928

Опубликована: Июнь 18, 2024

Язык: Английский

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