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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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Principais autores: Younes Chrafih, Rubayyi T. Alqahtani, Abdelhamid Ajbar, Bilal Lamrani
Format: Artigo
Sprog:Inglês
Udgivet: MDPI AG 2025-09-01
Serier:Nanomaterials
Fag:
nanostructured materials
hydrogen storage
multi-scale modeling
density functional theory (DFT)
thermal management
MgH<sub>2</sub> doping
Online adgang:https://www.mdpi.com/2079-4991/15/19/1470
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