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
陈俊杰 1张瑞丹 2陈越2
作者信息
- 1. 集美大学诚毅学院,厦门 361021
- 2. 福建师范大学物理与能源学院,福州 350117
- 折叠
摘要
开发具有快速充放电速率和有利于金属离子存储的负极材料对可充电金属离子电池来说意义重大.本文利用基于密度泛函理论(DFT)的第一性原理方法,探讨了具有独特锯齿状皱褶层结构的单层碲化锗(GeTe)作为锂/钠/钾离子(Li+/Na+/K+)电池负极材料的应用前景.计算结果表明,单层GeTe有利于Li+/Na+/K+的稳定吸附(-0.636,-0.794和-1.260 eV),并通过差分电荷密度及分波态密度图证明了两者之间的强相互作用.Li+/Na+/K+在单层GeTe上的低扩散势垒(1.103,0.344和0.483 eV)以及通过分子动力学模拟计算出的扩散系数(3.65×10-12,2.385×10-10和9.43×10-12 cm2/s)表明,其在充放电过程中具有优异的扩散能力和快速的充放电速率.合理的开路电压(0.39,0.64和0.25 V)和高于商业石墨负极材料的理论比容量(535.4,669.2和1070.72 mA·h/g)预示单层GeTe可作为一种有前景的锂/钠/钾离子电池负极材料,同时可为其它类似皱褶层六方结构在能量转换和存储器件中的合理设计提供参考.
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引用本文复制引用
基金项目
国家自然科学基金(22103013)
福建省中青年教师教育科研项目(JAT231194)
福建省自然科学基金(2023J01521)
福建省太阳能转换与储能工程技术研究中心项目(SECES2002)
出版年
2024
国家科技期刊平台
NSTL
万方数据