相关论文: Simulation Guided Molecular Design of Hydrofluoroe…
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…
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…
The electrolytes used in Lithium Ion Batteries (LIBs) such as LiBF4, LiPF6 etc. are Li-salts of some complex anions, BF4-, PF6- etc. The investigation shows that the vertical detachment energy (VDE) of these anions exceeds to that of…
Electrolytes mediate interactions between the cathode and anode and determine performance characteristics of batteries. Mixtures of multiple solvents are often used in electrolytes to achieve desired properties, such as viscosity,…
Polymer electrolytes are critical for safe, high-energy-density solid-state batteries, yet discovering candidates that balance high ionic conductivity with high transference numbers remains a significant challenge. In this work, we develop…
Designing optimal formulations is a major challenge in developing electrolytes for the next generation of rechargeable batteries due to the vast combinatorial design space and complex interplay between multiple constituents. Machine…
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…
Amorphous solid-state electrolytes (SSEs) offer unique advantages for next-generation batteries, but their rational design is hindered by an unclear structure-property relationship. This study establishes universal design principles through…
Advancements in lithium battery technology heavily rely on the design and engineering of electrolytes. However, current schemes for molecular design and recipe optimization of electrolytes lack an effective computational-experimental closed…
Understanding the solvation structure of electrolytes is critical for optimizing the electrochemical performance of rechargeable batteries, as it directly influences properties such as ionic conductivity, viscosity, and electrochemical…
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…
Electrolyte stability against oxidation is one of the important factors limiting the development of high energy density batteries. HOMO level of solvent molecules has been successfully used for understanding trends in their oxidative…
Liquid electrolytes are critical components of next-generation energy storage systems, enabling fast ion transport, minimizing interfacial resistance, and ensuring electrochemical stability for long-term battery performance. However,…
High degree of fluorination for ether electrolytes has resulted in improved cycling stability of lithium metal batteries (LMBs) due to stable SEI formation and good oxidative stability. However, the sluggish ion transport and environmental…
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 concept of green in a battery involves the chemical nature of electrodes and electrolytes as well as the economic sustainability of the cell. Although these aspects are typically discussed separately, they are deeply interconnected:…
Rechargeable lithium metal batteries (LMBs) with an ultrahigh theoretical energy density have attracted more and more attentions for their crucial applications of portable electronic devices, electric vehicles, and smart grids. However, the…
Liquid electrolytes in batteries are typically treated as macroscopically homogeneous ionic transport media despite having complex chemical composition and atomistic solvation structures, leaving a knowledge gap of microstructural…
To reduce the experimental validation workload for chemical researchers and accelerate the design and optimization of high-energy-density lithium metal batteries, we aim to leverage models to automatically predict Coulombic Efficiency (CE)…
Solid-state batteries (SSB) are emerging as next-generation electrochemical energy storage devices. Achieving high energy density in SSB relies on solid polymer electrolytes (SPE) that are electrochemically stable against both lithium metal…