First-Principles Investigation of Structural and Thermoelectric Properties of KXH3 (X = Al, Mn, Ni) Perovskite Hydrides

Open Access

Issue		E3S Web Conf. Volume 704, 2026 2^nd International Conference on Sciences and Techniques for Renewable Energy and the Environment (STR2E 2026)


Article Number		01002
Number of page(s)		10
DOI		https://doi.org/10.1051/e3sconf/202670401002
Published online		10 April 2026

B. N. Tackie-Otoo, M. Mahmoud, and A. Raza, “Renewable energy versus hydrogen energy: assessing current needs for sustainable energy solutions,” Energy & Fuels, vol. 39, no. 37, pp. 17730–17762, 2025, doi: 10.1021/acs.energyfuels.5c03207. [Google Scholar]
A. Erdoğdu, F. Dayi, A. Yanik, F. Yildiz, and F. Ganji, “Innovative solutions for combating climate change: Advancing sustainable energy and consumption practices for a greener future,” Sustainability, vol. 17, no. 6, p. 2697, 2025, doi: 10.3390/su17062697. [Google Scholar]
R. Angelico, F. Giametta, B. Bianchi, and P. Catalano, “Green hydrogen for energy transition: A critical perspective,” Energies, vol. 18, no. 2, p. 404, 2025, doi: 10.3390/en18020404. [Google Scholar]
K. S. Nivedhitha et al., “Carbon-based and metal hydride materials for advanced hydrogen storage: progress, challenges and future directions,” Sustainable Energy & Fuels, vol. 9, no. 19, pp. 5199–5217, 2025, doi: 10.1039/D5SE00916B. [Google Scholar]
C. A. Mukwanje, A. Faik, and M. Nachtane, “Current progress, challenges, and future prospects in composite cryogenic hydrogen storage tanks,” Polymer Composites, 2025, doi: 10.1002/pc.29872. [Google Scholar]
D. Otegen, A. Shadykulova, K. Turgunova, and S. Zholdayakova, “Recent advances in solid-state hydrogen storage materials,” in Proc. SPE Annual Caspian Technical Conference, 2025, p. D031S022R002, doi: 10.2118/230472-MS. [Google Scholar]
A. Koufi, Y. Ziat, H. Belkhanchi, and A. Bouzaid, “Investigation of thermoelectric and structural properties of BeAlH₃, BeGaH₃, and BeInH₃ perovskite hydrides for energy applications,” Solar Energy and Sustainable Development Journal, vol. 14, pp. 1–14, 2025, doi: 10.51646/jsesd.v14iSTR2E.786. [Google Scholar]
N. Noureddine, Y. Ziat, H. Belkhanchi, and A. Koufi, “DFT approach for improving the electronic and optical properties of KZnF₃ perovskite: impact of copper doping,” Solar Energy and Sustainable Development Journal, vol. 14, pp. 51–66, 2025, doi: 10.51646/jsesd.v14iSTR2E.798. [Google Scholar]
P. Blaha, K. Schwarz, F. Tran, R. Laskowski, G. K. H. Madsen, and L. D. Marks, “WIEN2k: An APW+lo program for calculating the properties of solids,” The Journal of Chemical Physics, vol. 152, no. 7, 2020, doi: 10.1063/1.5143061. [Google Scholar]
N. Xu et al., “First-principles study on hydrogen storage properties of the new hydride perovskite XAlH₃ (X = Na, K),” International Journal of Hydrogen Energy, vol. 60, pp. 434–440, 2024, doi: 10.1016/j.ijhydene.2024.02.148. [Google Scholar]
R. Song et al., “First-principles investigation for the hydrogen storage, mechanical, electronic, optical, dynamic, and thermodynamic properties of XMnH₃ (X = Na, K, Rb) perovskites for hydrogen storage applications,” Vacuum, vol. 222, p. 113007, 2024. [Google Scholar]
A. Gencer and G. Sürücü, “Investigation of structural, electronic and lattice dynamical properties of XNiH₃ (X = Li, Na and K) perovskite type hydrides and their hydrogen storage applications,” International Journal of Hydrogen Energy, vol. 44, no. 29, pp. 15173–15182, 2019, doi: 10.1016/j.ijhydene.2019.04.097. [Google Scholar]
M. A. Rehman et al., “KXH₃ (X = Ca, Sc, Ti, Ni) hydride perovskites: A DFT study for physical properties and hydrogen storage capability,” 2023, doi: 10.21203/rs.3.rs-3670975. [Google Scholar]
R. Song, N. Xu, Y. Chen, S. Chen, W. Dai, and W. Zhang, “First-principles study on hydrogen storage properties of the new hydride perovskite XAlH₃ (X = Na, K),” International Journal of Hydrogen Energy, vol. 60, pp. 434–440, 2024, doi: 10.1016/j.ijhydene.2024.02.148. [Google Scholar]

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