| Abstract: Hybrid and advanced multifunctional composite materials have been extensively investigated and used in various applications. 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(Sn--Si)O2, LiCs(Sn--Si)O2, NaRb(Sn--Si)O2, NaCs(Sn--Si)O2, KRb(Sn--Si)O2, KCs(Sn--Si)O2, was carried out including using density fucntional theory (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 charge density differences (CDD), total density of state (TDOS), electron localization function (ELF) for nanoclusters of LiRb(Sn--Si)O2--2H2, LiCs(Sn--Si)O2--2H2, NaRb(Sn--Si)O2--2H2, NaCs(Sn--Si)O2--2H2, KRb(Sn--Si)O2--2H2, KCs(Sn--Si)O2--2H2. 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 Sn/Si possess its higher electron and hole motion, permitting lithium, sodium or potassium devices to operate at higher frequencies than Sn/Si devices. A small portion of Rb or Cs entered the Sn--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. The results have shown that the cluster of NaRb(Sn--Si)O2, LiRb(Sn--Si)O2, KRb(Sn--Si)O2 may have the most tensity for electron accepting owing to hydrogen grabbing. the TDOS curve for KRb (Sn--Si)O2 and KRb (Sn--Si)O2--2H2 nanoclusters have shown the maximum density of state of ≈24 around --0.30 a.u. Tin-silicon heterocluster, with advantages of earth abundance, environmental friendly, chemical stability, and less toxicity can be used in alkali metal-ion batteries, piezoelectric, optoelectronics, and sensors. This research article addresses the challenges and prospects of developing advanced energy storage devices and suggests potential directions for future research. |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
