Next-Generation Alkaline Earth Metal-Based Batteries and Synergy of Silicon/Germanium/Tin Anode Material: A Quantum Computing Study

Germanium/tin-containing silicon oxide [SiO–(GeO/SnO)] nanoclusters have been designed with different Si/Ge/Sn content and charchterized as electrodes for magnesium-ion batteries (MIBs) due to forming MgBe[SiO–GeO], MgBe[SiO–SnO], MgCa[SiO–GeO] and MgCa[SiO–SnO] complexes. In this work, alkaline earth metals of magnesium (Mg), berelium (Be) and calcium (Ca) have studied in hybrid Mg-, Be-, Ca-ion batteries. A vast study on H-capture by MgBe[SiO–(GeO/SnO)] or MgCa[SiO–(GeO/SnO)] complexes was probed using computational approaches due to density state analysis of charge density differences (CDD), total density of state (TDOS), electron localization function (ELF) for hydrogenated hybrid clusters of MgBe[SiO–GeO], MgBe[SiO–SnO], MgCa[SiO–GeO] and MgCa[SiO–SnO]. Higher Ge/Sn to Si content can increase battery capacity through MgBe[SiO–GeO], MgBe[SiO–SnO], MgCa[SiO–GeO] and MgCa[SiO–SnO] nanoclusters for Hydrogen adsorption process and might improve the rate performances by enhancing electrical conductivity. Besides, [SiO–(GeO/SnO)] anode material may advance cycling stability by preventing electrode collapse and enhances the capacity due to higher surface capacitive effects.