First-principles investigation for the hydrogen storage properties of XTiH3 (X=K, Rb, Cs) perovskite type hydrides

The perovskite-type hydride compounds are potential candidate materials in the field of hydrogen storage. This paper presents a systematical study of XTiH3 (X = K, Rb, Cs) using density functional theory. The analysis of formation energy, elastic properties and phonon dispersion curves indicate that...

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Bibliographic Details

Published in:	International journal of hydrogen energy Vol. 50; pp. 114 - 122
Main Authors:	Xu, Nanlin, Chen, Yan, Chen, Shanjun, Li, Song, Zhang, Weibin
Format:	Journal Article
Language:	English
Published:	Elsevier Ltd 02.01.2024
Subjects:	Dynamical stability Electronic properties Hydrogen storage Mechanical Perovskite-type hydrides Hydrogen storage Electronic properties Dynamical stability Mechanical Perovskite-type hydrides
ISSN:	0360-3199, 1879-3487
Online Access:	Get full text
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