Computational Architecture of Developed Batteries through 2D Hybrid Metal Materials: A Promising Method to Future Sustainable Energy

In this work, alkali metals of rubidium and~cesium are studied~through doping in 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 “DFT” computations at the “CAM–B3LYP–D3/6–311+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 ”. The oscillation in charge density amounts displays that the electronic densities were mainly placed in the edge of “adsorbate/adsorbent” atoms during the adsorption status. 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. Among these, potassium-ion batteries seem to show the most promise in terms of “Rb or Cs” doping.