article · ChemistrySelect
Computational modelling using density functional theory evaluates rubidium-based perovskite hydrides, specifically RbCrH3 and RbZrH3, for solid-state hydrogen storage applications. Both materials demonstrate structural, thermodynamic, dynamic, and mechanical stability in their cubic phase. Mechanical assessments reveal that both hydrides display brittle behaviour characterised by predominantly ionic bonding. Electronically, RbCrH3 displays half-metallic properties, whereas RbZrH3 exhibits metallic behaviour. The gravimetric hydrogen storage capacity reaches 2.09 weight percent for RbCrH3 and 1.64 weight percent for RbZrH3. Calculated hydrogen desorption temperatures are 545.11 Kelvin for RbCrH3 and 548.15 Kelvin for RbZrH3. Overall, the theoretical findings identify RbCrH3 as a prospective material for solid-state hydrogen storage technologies.
Finding safe and efficient materials to store hydrogen is essential for transitioning towards clean energy systems. Solid-state hydrides offer a stable alternative to compressed gas or liquid storage. Evaluating rubidium-based perovskites computationally helps screen candidate materials and guides the targeted development of solid-state storage systems before moving into costly experimental synthesis.
This work is at an early computational stage, focused on theoretical screening rather than experimental validation. The findings could inform materials scientists and developers working on solid-state hydrogen storage systems for renewable energy integration. Substantial practical development, including laboratory synthesis, physical validation, and engineering for system-level cycling, remains necessary before commercial use can be considered.
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Abstract In this work, we explore the physical properties of RbXH 3 (X=Cr, Zr) perovskite hydrides for solid‐state hydrogen storage. The structural, mechanical, electronic, optical, and hydrogen storage properties were theoretically investigated using density functional theory and CASTEP software. The selected candidates were fully relaxed and optimized in the cubic phase space group Pm‐3 m. The structural phase stability was verified by means of thermodynamic, dynamic and mechanical stabilities. Mechanical analyses based on Poisson's ratio (ν), G/B ratio, and Cauchy pressure show that RbCrH 3 and RbZrH 3 exhibit brittle behavior with preference of ionic bonding. The electronic structures unveil half‐metallicity in RbCrH 3 compound and metallic‐like behavior in RbZrH 3 . Furthermore, optical calculations were also conducted to gain additional insights into the physical properties of RbXH 3 compounds. The gravimetric hydrogen storage (C w t % ) capacities have been calculated as 2.09 wt % and 1.64 wt % for RbCrH 3 and RbZrH 3 , respectively. The hydrogen desorption temperatures have been obtained as 545.11 K and 548.15 K for RbCrH 3 and RbZrH 3 , respectively. Our calculation propose RbCrH 3 hydride as potential material for hydrogen storage application.
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DOI: 10.1002/slct.202401444
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