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)-2H(2), LiCs(GeO-SiO)-2H(2), NaRb(GeO-SiO)-2H(2), NaCs(GeO-SiO)-2H(2), KRb(GeO-SiO)-2H(2), KCs(GeO-SiO)-2H(2). 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.