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The performance of modern lithium-sulfur (Li/S) battery systems critically depends on the electrolyte and solvent compositions. For fundamental molecular insights and rational guidance of experimental developments, efficient and…
Amorphous solid-state electrolytes (SSEs) hold great promise for advancing the application of all-solid-state batteries (ASSBs), owing to their favorable ionic conductivity, structural tunability, and promising electrochemical performance.…
In this article, we derive and discuss a physics-based model for impedance spectroscopy of lithium batteries. Our model for electrochemical cells with planar electrodes takes into account the solid-electrolyte interphase (SEI) as porous…
Recently some critical problems and challenges have been exposed, hindering the development and practical application of SSLBs, such as the low room temperature ionic conductivity of solid electrolyte, the risk of short circuit caused by…
Sodium-ion batteries (SIBs) have garnered significant attention in recent years as a promising alternative to lithium-ion batteries (LIBs) due to their low cost, abundant sodium resources, and excellent cycling performance. Hard carbon…
Glassy solid electrolytes (GSEs), with their amorphous nature and the absence of grain boundaries, make them highly attractive for applications in all-solid-state lithium batteries (ASSLBs), a leading candidate for next-generation energy…
Health evaluation for lithium-ion batteries (LIBs) typically relies on constant charging/discharging protocols, often neglecting scenarios involving dynamic current profiles prevalent in electric vehicles. Conventional health indicators for…
Li+ transport within a solid electrolyte interphase (SEI) in lithium ion batteries has challenged molecular dynamics (MD) studies due to limited compositional control of that layer. In recent years, experiments and ab initio simulations…
For being used as an electrolyte in All Solid State Batteries (ASSB), a solid electrolyte must possess ionic conductivity comparable to that of conventional liquid electrolytes. To achieve this conductivity range, the series…
Machine learning has emerged as a powerful tool in atomistic simulations, enabling the identification of complex patterns in molecular systems limiting human intervention and bias. However, the practical implementation of these methods…
Sodium-ion batteries have garnered significant attention as a potentially low-cost alternative to lithium-ion batteries, which have experienced supply shortages and pricing volatility of key minerals. Here we assess their techno-economic…
Understanding the solvation structure of electrolytes is crucial for optimizing the performance and stability of lithium-ion batteries. Novel electrolytes are essential for enhancing electrolyte structure and ensuring better integration…
Lithium-sulfur (Li-S) batteries offer substantial theoretical energy density gains over Li-ion bat-teries, a crucial factor for transportation electrification. In addition, sulfur is an earth-abundant, inexpensive material obtainable from…
All-solid-state batteries (ASSBs) offer a promising route to safer batteries with superior energy density compared to conventional Li-ion batteries (LIBs). However, the design of the composite cathode and optimization of the underlying…
Electrolyte is a very important part of rechargeable batteries such as lithium batteries. However, the electrolyte innovation is facing grand challenges due to the complicated solution chemistry and infinite molecular space (>1060 for small…
The existence of passivating layers at the interfaces is a major factor enabling modern lithium-ion (Li-ion) batteries. Their properties determine the cycle life, performance, and safety of batteries. A special case is the solid electrolyte…
Ether-based electrolytes exhibit excellent compatibility with Li metal anodes, but their instability at high voltages limits their use in high-voltage Li metal batteries. To address this issue, we introduce an alternative perfluorobutane…
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermodynamically unstable against layered oxide cathodes. Here, the…
The development of next-generation electrochemical energy storage requires devices that combine the high energy density of batteries with the power capability and long cycle life of supercapacitors. However, the interfacial phenomena…
Accurate prediction of lithium-ion battery lifespan is vital for ensuring operational reliability and reducing maintenance costs in applications like electric vehicles and smart grids. This study presents a hybrid learning framework for…