First-principles investigations for the hydrogen storage properties of XVH3 (X=Na, K, Rb, Cs) perovskite type hydrides

The structural, mechanical, electronic, kinetic, thermodynamic, optical and hydrogen storage properties of new perovskite hydrides XVH3 (X = Na, K, Rb, Cs) were investigated using density functional theory (DFT). The calculation of formation energy and elastic constants shows that the XVH3 compounds...

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Bibliographic Details

Published in:	Journal of materials research and technology Vol. 26; pp. 4825 - 4834
Main Authors:	Xu, Nanlin, Chen, Yan, Chen, Shanjun, Zhang, Weibin, Li, Song, Song, Ruijie, Zhang, Jingyi
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 01.09.2023 Elsevier
Subjects:	Dynamical stability Electronic properties Hydrogen storage Mechanical Perovskite type hydrides Perovskite type hydrides Hydrogen storage Electronic properties Dynamical stability Mechanical
ISSN:	2238-7854
Online Access:	Get full text
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