Multi-Scale Modeling of Doped Magnesium Hydride Nanomaterials for Hydrogen Storage Applications

This work presents the development of a novel multi-scale modeling framework for investigating the beneficial impact of Ti-, Zr-, and V-doped magnesium hydride nanomaterials on hydrogen storage performance. The proposed model integrates atomistic-scale simulations based on density functional theory...

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Autori principali:	Younes Chrafih, Rubayyi T. Alqahtani, Abdelhamid Ajbar, Bilal Lamrani
Natura:	Artigo
Lingua:	Inglês
Pubblicazione:	MDPI AG 2025-09-01
Serie:	Nanomaterials
Soggetti:	nanostructured materials hydrogen storage multi-scale modeling density functional theory (DFT) thermal management MgH<sub>2</sub> doping
Accesso online:	https://www.mdpi.com/2079-4991/15/19/1470
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