高等学校化学学报2024，Vol.45Issue(7)：121-132,12.DOI:10.7503/cjcu20240148
单层GeTe在锂/钠/钾离子电池中潜在应用的第一性原理研究
First-principles Study of Potential Applications of Monolayer GeTe in Lithium/sodium/potassium Ion Batteries
摘要
Abstract
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.关键词
金属离子电池/负极材料/碲化锗/密度泛函理论/第一性原理Key words
Metal ion battery/Anode material/GeTe/Density functional theory/First principle分类
化学化工引用本文复制引用
陈俊杰,张瑞丹,陈越..单层GeTe在锂/钠/钾离子电池中潜在应用的第一性原理研究[J].高等学校化学学报,2024,45(7):121-132,12.基金项目
国家自然科学基金(批准号:22103013)、福建省中青年教师教育科研项目(批准号:JAT231194)、福建省自然科学基金(批准号:2023J01521)和福建省太阳能转换与储能工程技术研究中心项目(批准号:SECES2002)资助.Supported by the National Natural Science Foundation of China(No.22103013),the Education and Scientific Research Project for Middle-aged and Young Teachers in Fujian Province,China(No.JAT231194),the Natural Science Foundations of Fujian Province,China(No.2023J01521)and the Project of Fujian Provincial Engineering Technology Research Center of Solar Energy Conversion and Energy Storage,Fujian Province,China(No.SECES2002). （批准号:22103013）
