Modelling and Characterization of Silicon and Germanium Oxides as Nano-Hybrid Materials for Hydrogen Storage in Cell Batteries: a First-Principle Study

Abstract

As applied materials for energy storage, Si₅O₁₀–Ge₅O₁₀ can attract considerable attention in materials science. A comprehensive investigation on hydrogen grabbing by Si₅O₁₀–Ge₅O₁₀ was carried out including using density functional theory computations at the CAM–B3LYP–D3/6-311+G(d, p) level of theory. The data represents that if silicon elements are replaced by germanium, the H-grabbing energy will be ameliorated. Electromagnetic and thermodynamic properties of Si₅O₁₀, Ge₅O₁₀ and Si₅O₁₀–Ge₅O₁₀ nanoclusters have been evaluated. The hypothesis of the hydrogen adsorption phenomenon was confirmed by density distributions of charge density differences, total density of states and electron localization function for hydrated nanoclusters of H–Si₅O₁₀, H–Ge₅O₁₀ and H–Si₅O₁₀–Ge₅O₁₀–H. The fluctuation in charge density values demonstrates that the electronic densities were mainly located in the boundary of adsorbate/adsorbent atoms during the adsorption status. As the advantages of germanium over silicon include its higher electron and hole mobility, allowing germanium devices to operate at higher frequencies than silicon devices. Therefore, by combination of Si₅O₁₀ and Ge₅O₁₀, it can be concluded that Si₅O₁₀–Ge₅O₁₀ nanocluster might be appropriate candidate for hydrogen storage in cell batteries.