Anchoring of 2D layered materials of Ge5Si5O20 for (Li/Na/K)-(Rb/Cs) batteries towards Eco-friendly energy storage

Abstract

In this investigation, alkali metals including lithium (Li), sodium (Na), potassium (K), rubidium (Rb) and cesium (Cs) have been served as hybrid materials for batteries cells. A vast study on H-capture by “LiRb (Ge₅Si₅O₂₀), LiCs(Ge₅Si₅O₂₀), NaRb(Ge₅Si₅O₂₀), NaCs(Ge₅Si₅O₂₀), KRb(Ge₅Si₅O₂₀), KCs(Ge₅Si₅O₂₀)” was probed using computational approaches due to density state analysis of charge density differences, total density of states, projected density of states, overlap projected density of states, and localized orbital locator for hydrogenated hybrid clusters of “LiRb(Ge₅Si₅O₂₀)–2H₂, LiCs(Ge₅Si₅O₂₀)–2H₂, NaRb(Ge₅Si₅O₂₀)–2H₂, NaCs(Ge₅Si₅O₂₀)–2H₂, KRb(Ge₅Si₅O₂₀)–2H₂, KCs(Ge₅Si₅O₂₀)–2H₂”. As the benefits of “lithium, sodium or potassium” over “Ge/Si” possess its higher electron and “hole motion”, permitting “Li, Na, K” devices to operate at higher frequencies than “Ge/Si” devices. Regarding optimized energy, KRb(Ge₅Si₅O₂₀), KRb(Ge₅Si₅O₂₀)–2H₂, KCs(Ge₅Si₅O₂₀), and KCs(Ge₅Si₅O₂₀)–2H₂ heteroclusters have shown more stability than LiRb(Ge₅Si₅O₂₀), LiRb(Ge₅Si₅O₂₀)–2H₂, LiCs(Ge₅Si₅O₂₀), LiCs(Ge₅Si₅O₂₀)–2H₂, NaRb(Ge₅Si₅O₂₀), NaRb(Ge₅Si₅O₂₀) − 2H₂, NaCs(Ge₅Si₅O₂₀), NaCs(Ge₅Si₅O₂₀)–2H₂ heteroclusters. In this research, hydrogen energy sources on functionalized 2D materials by metals have been shown as promising alternatives for clean energy systems. In a particular way, we have demonstrated here that (Ge₅Si₅O₂₀) weakly adsorbs H₂. At the same time, the Li/Na/K decoration significantly enhances the H₂ interaction, accommodating to H₂ molecules by a stronger physisorption. Doping Rb or Sc on Ge₅Si₅O₂₀ can increase battery capacity through LiRb (Ge₅Si₅O₂₀), LiCs(Ge₅Si₅O₂₀), NaRb(Ge₅Si₅O₂₀), NaCs(Ge₅Si₅O₂₀), KRb(Ge₅Si₅O₂₀), KCs(Ge₅Si₅O₂₀) nanoclusters for hydrogen adsorption process and could improve the rate performances by enhancing electrical conductivity. 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. Among these, LiRb (Ge₅Si₅O₂₀), NaRb(Ge₅Si₅O₂₀) and KRb(Ge₅Si₅O₂₀) pretend to show the most hope in terms of “Rb” doping which can augment the capacity owing to higher surface capacitive impacts.To be specific, a scalable method is developed to fabricate the nanocomposite which acts as a simulated anode for Li-ion intercalation and subsequent Li alkali metal (Na, K/Rb, Cs) alloys owing to enhanced lithiophilicity and sufficient ion-conducting pathways.