Comprehensive density functional theory analysis of structural, elastic, electronic, optical, thermodynamic, thermoelectric and hydrogen storage properties of CaXH3 (X = Na, Al, Y)
Bakar A. Yasir M. Kiani M.S. Baig J.A. Rashid A. Tahir M. Shah Z.H.
1 August 2026Elsevier B.V.
Chemical Physics
2026#607
The structural, elastic and mechanical, electronic, optical, thermodynamic, thermoelectric and hydrogen storage characteristics of CaXH3(X=Na,Al,Y) are comprehensively analyzed in this work using density functional theory. Elastic constant analysis and negative formation enthalpies verify the structural stability of these hydrides, meeting Born stability requirements. The investigated material CaNaH3 has a semiconducting nature with a band gap of 2.236 eV of indirect nature, while the other two showed a metallic nature, suggesting varying possible optoelectronic applications. Their stability in a broad temperature range is confirmed by thermodynamic findings, with estimated Debye temperatures at different pressures (0, 5, and 10 GPa), CaAlH3 has the highest Debye temperature (920 K at 0 GPa), while CaNaH3 and CaYH3 have lower values (750 K and 670 K), respectively. Moreover, all materials exhibit enhanced lattice stiffness as the Debye temperature, ΘD, increases with increasing pressure. The mechanical and thermodynamic robustness of these hydrides supports their viability for hydrogen storage. Notably, the gravimetric hydrogen densities (desorption temperatures) of 4.38 Cwt.% (362.932 K) for CaNaH3, 4.14 Cwt.% (343.635 K) for CaAlH3, and 2.24 Cwt.% (669.457 K) for CaYH3 indicate their potential for hydrogen storage applications.
Debye temperature , Gravimetric hydrogen storage capacity , Metallic , Semiconducting
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School of Materials Science and Engineering, Zhejiang Sci-Tech University, Hangzhou, 310018, China
Department of Physics, University of the Management and Technology, Lahore, 54900, Pakistan
Heriot-Watt International Faculty, K. Zhubanov Aktobe Regional University, 263 Zhubanov Brothers Str, Aktobe, 030000, Kazakhstan
Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), P.O. Box 90950, Riyadh, 11623, Saudi Arabia
Department of Chemistry, Institute of Chemical Sciences, GC University, Lahore, 54590, Pakistan
School of Materials Science and Engineering
Department of Physics
Heriot-Watt International Faculty
Department of Chemistry
Department of Chemistry
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Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026