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 MgBeSiO–GeO, MgBeSiO–SnO, MgCaSiO–GeO and MgCaSiO–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 MgBeSiO–(GeO/SnO) or MgCaSiO–(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 MgBeSiO–GeO, MgBeSiO–SnO, MgCaSiO–GeO and MgCaSiO–SnO. Higher Ge/Sn to Si content can increase battery capacity through MgBeSiO–GeO, MgBeSiO–SnO, MgCaSiO–GeO and MgCaSiO–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.