First-principles study of novel Cs ₂ LuCoH ₆ and Cs ₂ LuZnH ₆ double hydride perovskites for hydrogen storage applications

Q: What does this research mean for the field?

The novel double hydride perovskite Cs2LuCoH6 is a stable ferromagnetic semiconductor with strong potential for hydrogen storage, whereas Cs2LuZnH6 is metallic and partially unstable. Novelty: ClaimNovelty.NOVEL_FINDING. Consensus alignment: ConsensusAlignment.NEUTRAL.

Rasmiah S. AlMufarij; Malik Shafqat Hayat; R. M. Arif Khalil; Shoug M. Alghamdi; Elsammani Ali Shokralla; Jack Arayro; Mohamed Abdelsabour Fahmy; Dr. Mohamed A. Siddig; Ahmed Samir; Arslan Ashfaq

doi:10.1039/d6ra02417c

January 1, 2026RSC AdvancesOpen Access

First-principles study of novel Cs ₂ LuCoH ₆ and Cs ₂ LuZnH ₆ double hydride perovskites for hydrogen storage applications

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Key Points

This research aims to investigate the properties of Cs2LuCoH6 and Cs2LuZnH6 hydride perovskites for hydrogen storage applications.
Utilized density functional theory (DFT) for theoretical analysis
Compared the structural and electronic properties of Co-based and Zn-based compounds
Cs2LuCoH6 demonstrates stability as a ferromagnetic semiconductor with good hydrogen storage potential.
Cs2LuZnH6 is identified as a metallic compound but is partially unstable, indicating limitations for storage applications.

Implication

DFT study reveals Cs2LuCoH6 as a stable ferromagnetic semiconductor for hydrogen storage, indicating potential applications.

Abstract

DFT study of Cs 2 LuCoH 6 and Cs 2 LuZnH 6 hydride perovskites shows Co-based compound is stable ferromagnetic semiconductor with good hydrogen storage potential, while Zn-based is metallic and partially unstable, highlighting tunable energy applications.

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Cite This Study

AlMufarij et al. (2026) studied this question.

synapsesocial.com/papers/6a1a80de0307b78509432c28 https://doi.org/10.1039/d6ra02417c

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First-principles study of novel Cs ₂ LuCoH ₆ and Cs ₂ LuZnH ₆ double hydride perovskites for hydrogen storage applications

Key Points

Implication

Abstract

Discussion

Cite This Study

First-principles study of novel Cs ₂ LuCoH ₆ and Cs ₂ LuZnH ₆ double hydride perovskites for hydrogen storage applications

Key Points

Implication

Abstract

Discussion

Cite This Study

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