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Updated: Jan 16, 2026
Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of ChalcogenidoplumbatesII or IV
Published on: December 29, 2016
Ab initio analysis of the structural, hydrogen storage, mechanical, electronic, and optical characteristics of
Ahmad Al-Qawasmeh1,2, Saleh Abu-Rajouh3, Amer Al-Mahmoud3
1Department of Physics, University of Hai'l, Hail, Saudi Arabia.
Abstract:
We present a detailed computational investigation of the structural, optical, mechanical, and hydrogen storage properties of Cs2XAlH6 (X = K, Na and Rb) double perovskite hydrides. All compounds crystallize in a cubic [Formula: see text] structure, with lattice parameters influenced by the ionic radius of the X-site cation. Electronic structure calculations reveal an indirect band gap, supporting the materials stability. Hydrogen storage analysis indicates thermodynamic stability, efficient desorption temperatures, and high storage capacities, particularly for lighter cations like Na. Optical properties show high static dielectric constants, strong absorption in the visible-UV range, and light-dispersive behavior, suggesting suitability for energy storage and photonic applications. Mechanical studies confirm good ductility and resilience under repeated loading, while thermal stability is verified through ab initio molecular dynamics and phonon dispersion analyses. Collectively, these findings highlight Cs2XAlH6 compounds as versatile candidates for hydrogen storage, energy, and optical technologies.
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