| Lithium-ion batteries have been widely used in the world since they were first commercialized in 1990 by Sony Corporation in Japan due to their high energy density,long cycle life,high operating voltage,strong safety,and small self-discharge effect.Its application areas include digital 3C products,new energy vehicles,industrial energy storage,and defense military.Technical upgrades for lithium battery performance include improving battery energy density and improving cycle performance.In battery cycle life,current issues are primarily focused on electrode/electrolyte interface stability.Since the battery electrolyte is usually in direct contact with the electrode,the electrolyte easily undergoes a redox reaction with the electrode to erode the electrode during high voltage cycling,which reduces the stability of the electrode/electrolyte interface and causes a decrease in battery capacity.The surface coating process has been widely proven to be an effective method to improve the above problems by blocking a thin layer of conformal coating between the electrode and the electrolyte to prevent the electrode from interfering with the electrolyte.The occurrence of side reactions is used to improve the cycle performance of the battery under high temperature and high pressure.The main electrode coating materials found in the research are mainly electrochemically inert materials,including metal oxide coating materials,such as Al2O3,ZnO,TiO2,etc.,fluoride coating materials,such as AlF3,MgF2,CaF2 and so on.However,the disadvantages of the two types of materials are also obvious.Since the material itself does not contain the low lithium concentration caused by Li,the conduction efficiency of lithium ions in the coating layer is too low,which increases the interface resistance of the coating layer and affects the battery.Rate performance.Therefore,the materials themselves often need to be prepared as ultra-thin coatings（less than 1 nm）or their amorphous structures are used in an ALD manner,which greatly complicates the experimental procedure and imposes high requirements on experimental conditions.In recent years,Li-containing composite oxide coating materials have attracted the attention of the research community,such as LiAlO2,Li2ZrO3,etc.,which tend to have higher lithium ion transport efficiency,and the cycle stability and magnification of the battery when coated with such materials.Performance has been improved.However,the types of such new coating materials are still limited,and it is of great significance to find more Li-containing composite oxide materials that can be used for electrode coating.LiAl5O8,which is a lithium intercalation compound of Al2O3,has been found in experiments and calculations and has been shown to have better lithium migration ability than Al2O3.In this paper,the kinetic properties of the defect formation energy and lithium ion migration energy barrier are explored.At the same time,the thermodynamic properties such as electrochemical window as the coating material are studied.The experimental results show that the material is a potential high.Lithium battery coating material with lithium ion conduction capability.In this paper,the first principle method is used to theoretically calculate the material.The calculation tools used mainly include VASP,MaterialsStudio,VESTA,pymatgen,and so on. |
