| 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. |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
