单层GeTe在锂/钠/钾离子电池中潜在应用的第一性原理研究OA北大核心CSTPCD

The development of anode materials with fast charge and discharge rates and favorable metal ion storage is of great significance for rechargeable metal ion batteries.In this paper,the first-principle method based on density functional theory(DFT)was used to explore the application prospects of monolayer GeTe with a unique zigzag wrinkled layer structure as an anode material for lithium/sodium/potassium ion batteries.The calculation results show that monolayer GeTe is beneficial for the stable adsorption of lithium/sodium/potassium ions(-0.636,-0.794 and-1.26 eV),and the strong relationships between metal ion and monolayer GeTe are proved through the electron density difference and partial density of states.Low diffusion barriers of lithium/sodium/potassium ions on monolayer GeTe(1.103,0.344 and 0.483 eV)and diffusion coefficients calculated by molecular dynamics simulations(3.65×10-12,2.385×10-10 and 9.43×10-12 cm2/s)indicate its excellent diffusion ability and fast charge and discharge rate during the charge and discharge process.Reasonable open circuit voltage(0.39,0.64 and 0.25 V)and higher theoretical specific capacities(535.4,669.2 and 1070.72 mA·h/g)than that of commercial graphite anode materials indicate that monolayer GeTe can be used as a promising anode material for lithium/sodium/potassium ion batteries,and provide inspiration for the rational design of other similar wrinkled layer hexagonal structures in energy conversion and storage devices in the future.