Effect of Rubidium/Cesium Doping on (Lithium, Sodium, Potassium)-Ion Batteries through Germanium Silicon Oxide Anode Materials: An Architectural Design for Energy Storage Devices

Abstract

In this work, rubidium and cesium ions are studied as electrolyte additives for lithium-, sodium- or potassium-ion batteries. Therefore, it has been evaluated the promising alternative alkali metals of Rb- or Cs-doped lithium-, sodium-or potassium-ion batteries. A vast study on H-capture by LiRb (GeO–SiO), LiCs(GeO–SiO), NaRb(GeO–SiO), NaCs(GeO–SiO), KRb(GeO–SiO), KCs(GeO–SiO), was carried out including using density functional theory (DFT) computations at the CAM–B3LYP–D3/LANL2DZ,6–311+G(d, p) level of theory. The hypothesis of the hydrogen adsorption phenomenon was figured out by density distributions of CDD, TDOS, LOL for nanoclusters of LiRb(GeO–SiO)–2H₂, LiCs(GeO–SiO)–2H₂, NaRb(GeO–SiO)–2H₂, NaCs(GeO–SiO)–2H₂, KRb(GeO–SiO)–2H₂, KCs(GeO–SiO)–2H₂. As the benefits of lithium, sodium or potassium over Ge/Si possess its higher electron and hole motion, permitting lithium, sodium or potassium devices to operate at higher frequencies than Ge/Si devices. A small portion of Rb or Cs entered the Ge–Si layer to replace the Li, Na or K sites might improve the structural stability of the electrode material at high multiplicity, thereby improving the capacity retention rate. Finally, the results have shown that the cluster of KCs(GeO–SiO), LiCs(GeO–SiO) and NaCs(GeO–SiO) may have the most tensity for electron accepting owing to hydrogen grabbing. Among these, K-ion batteries seem to show the most promise in terms of Rb or Cs doping.