Related papers: Direct and in situ examination of Li+ transport ki…
The solid-state diffusion coefficient of the electrode active material is one of the key parameters in lithium-ion battery modelling. Conventionally, this diffusion coefficient is estimated through the galvanostatic intermittent titration…
Lithium metal batteries suffer from low cycle life. During discharge, parts of the lithium are not stripped reversibly and remain isolated from the current collector. This isolated lithium is trapped in the insulating remaining…
Solid-state electrolytes (SSEs) require ionic conductivities that are competitive with liquid electrolytes to realize applications in all-solid state batteries. Although numerous materials have been discovered, the underlying mechanisms…
The lithium bis(trifluoromethylsulfonyl)azanide-triglyme electrolyte plays a critical role in the performance of lithium-ion batteries. However, its solvation structure and transport properties at the atomic scale remain incompletely…
Further technological advancement of both lithium-ion and emerging battery technologies can be catalyzed by an improved understanding of the chemistry and working mechanisms of the solid electrolyte interphases (SEIs) that form at…
Accurately predicting aging of lithium-ion batteries would help to prolong their lifespan, but remains a challenge owing to the complexity and interrelation of different aging mechanisms. As a result, aging prediction often relies on…
Li-Ion Solid-State Electrolytes (Li-SSEs) are a promising solution that resolves the critical issues of conventional Li-Ion Batteries (LIBs) such as poor ionic conductivity, interfacial instability, and dendrites growth. In this study, a…
The surface coating of cathodes using insulator films has proven to be a promising method for high-voltage cathode stabilization in Li-ion batteries. However, there is still substantial uncertainty about how these films function,…
Unlike Li-ion transport in the bulk of carbonaceous materials, little is known about Li-ion diffusion on their surface. In this study, we have discovered an ultra-fast Li-ion transport phenomenon on the surface of carbonaceous materials,…
Achieving stable lithium metal anodes requires control over the solid-electrolyte interphase (SEI) and desolvation kinetics. Here, we develop a unified theoretical framework integrating ion transport, desolvation, charge transfer, and SEI…
The use of solid-state electrolytes to provide safer, next-generation rechargeable batteries is becoming more feasible as new materials with greater stability and higher ionic diffusion coefficients are designed. However, accurate…
This work proposes a semi-empirical model for the SEI growth process during the early stages of lithium-ion battery formation cycling and aging. By combining a full-cell model which tracks half-cell equilibrium potentials, a…
Numerical simulations are a powerful tool for the development and improvement of Li-ion batteries. Modeling the mass transport of the involved electrolytic solutions requires precise determination of the corresponding electrolyte…
We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li$_3$TiCl$_6$ cathode at six different temperatures, ranging from…
Mixed ionic-electronic conductors (MIECs) exhibit both high ionic and electronic conductivity to improve the battery performance. In this work, we investigate the mechanism and stability of transport channels in our recently developed MIEC…
The solid-state electrolyte is critical for achieving next-generation high energy density and high-safety batteries. Solid polymer electrolytes (SPEs) possess great potential for commercial application owing to their compatibility with the…
The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing these mechanisms, here we use first-principles calculations to…
Interfacial deposition stability between Li metal and a solid electrolyte (SE) is important in preventing interfacial contact loss, mechanical fracture, and dendrite growth in Li-metal solid-state batteries (SSB). In this work, we…
One of the key materials in solid-state lithium batteries is fast ion conductors. However, the Li+ ion transport in inorganic crystals involves complex factors, making it a mystery to find and design ion conductors with low migration…
Bi$_2$O$_2$Se is an emerging high-performance layered semiconductor with excellent stability. While experimental studies have explored carrier transport across various doping levels for both $n$-type and $p$-type conduction, a comprehensive…