阳极
八面体
插层(化学)
星团(航天器)
密度泛函理论
锂(药物)
材料科学
离子
集群扩展
四面体
化学物理
化学
计算化学
物理化学
结晶学
热力学
物理
无机化学
计算机科学
电极
程序设计语言
内分泌学
医学
有机化学
作者
Xiaojun Guo,Chi Chen,Shyue Ping Ong
出处
期刊:Cornell University - arXiv
日期:2022-01-01
被引量:1
标识
DOI:10.48550/arxiv.2208.14420
摘要
Disordered rocksalt (DRX) Li3V2O5 is a promising candidate for anode in rechargeable lithium-ion batteries because of its ideal low voltage, high rate capability, and superior cycling stability. Herein, we presents a comprehensive study of intercalation chemistry of the DRX-Li3V2O5 anode using density functional theory calculations combined with machine learning cluster expansions and interatomic potentials. The predicted voltage profile of the disordered Li3V2O5 anode at room temperature based on Monte Carlo simulations with a fitted cluster expansion model is in excellent agreement with experiments. In contrast to previous DFT results, we find that Li ions predominately intercalate into tetrahedral sites during charging, while the majority of Li and V ions at octahedral sites remain stable. In addition, MD simulations with a fitted moment tensor potential attribute the fast-charging capability of DRX-Li3V2O5 to the facile diffusivity of Li+ via tetrahedral - octahedral - tetrahedral pathway. We further suggest tuning the Li:V ratio as a means to trade off increased lithiation capacity and decreased anode voltage in this system. This work provides in-depth insights into the high-performance DRX-Li3V2O5 anode, and paves the way to the discovery of other disordered anode materials.
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