Related papers: Unraveling Lithium Dynamics in Solid Electrolyte I…
Passivating solid-electrolyte interphase (SEI) films arising from electrolyte decomposition on low-voltage lithium ion battery anode surfaces are critical for battery operations. We review the recent theoretical literature on electrolyte…
The sustainable utilization of lithium-ion batteries (LIBs) is crucial to the global energy transition and carbon neutrality, yet data scarcity and heterogeneity remain major barriers across remanufacturing, reusing, and recycling. This…
Nonaqueous aluminum-ion batteries are an interesting emerging energy storage technology, offering a plethora of advantages over existing grid energy storage solutions. Carbonaceous and graphitic materials are an appealing cathode material…
Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batteries with liquid electrolytes. Conventional computational…
A crucial ingredient in lithium (Li) and sodium (Na)-ion batteries (LIBs and NIBs) is the electrolytes. The use of Li-metal (Na-metal) as anode in liquid electrolyte LIBs (NIBs) is constrained by several issues including thermal runway and…
We explore solid electrolytes for electrostatic gating using field-effect transistors (FETs) in which thin WSe$_2$ crystals are exfoliated and transferred onto a lithium-ion conducting glass ceramic substrate. For negative gate voltages…
We investigate the modeling and simulation of ionic transport and charge conservation in lithium-ion batteries (LIBs) at the microscale. It is a multiphysics problem that involves a wide range of time scales. The associated computational…
Lithium based deep eutectic solvents (DESs) are excellent candidates for eco-friendly electrolytes in lithium ion batteries. While some of these DES have shown promising results, a clear mechanism of lithium ion transport in DESs is not yet…
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…
Accurate and reliable state of charge (SoC) estimation becomes increasingly important to provide a stable and efficient environment for Lithium-ion batteries (LiBs) powered devices. Most data-driven SoC models are built for a fixed ambient…
This paper presents a novel diffuse-interface electrochemical model that simultaneously simulates the evolution of the metallic negative electrode and interfacial voids during the stripping and plating processes in solid-state batteries.…
Solid polymer electrolytes (SPEs) based on cross-linked poly(ethylene oxide) (PEO) encompassing lithium salts have gained significant attention as separators in solid-state lithium metal batteries. Here, we employ terahertz time-domain…
Electric vehicles (EVs) are key to sustainable mobility, yet their lithium-ion batteries (LIBs) degrade more rapidly under prolonged high states of charge (SOC). This can be mitigated by delaying full charging \ours until just before…
The quest for safe high-energy batteries with "5V-class" cathodes and lithium metal anodes drives research into solid electrolytes. However, reasons for the large charge transfer resistances -- the major bottleneck of all-solid-state…
Solid-state lithium batteries have attracted considerable attention due to their potential to provide improved safety and higher energy density compared with conventional liquid electrolyte batteries. However, the stability of the interface…
We present an extensive molecular dynamics (MD) simulation study of the lithium ion transport in ternary polymer electrolytes consisting of poly(ethylene oxide) (PEO), lithium-bis(trifluoromethane)sulfonimide (LiTFSI) and the ionic liquid…
Solid electrolytes with fast ion transport are one of the key challenges for solid state lithium metal batteries. To improve ion conductivity, chemical doping has been the most effective strategy, and atomistic simulation with…
Machine learning force fields enable high-accuracy modeling of solid-state electrolytes (SSEs). This perspective evaluates dataset size, reference quality, and model architectures. We show that rigid SSE frameworks favor efficient learning,…
The unified 3D phase-field model for the description of the lithium-ion cell as a whole is developed. The model takes into account the realistic distribution of particles in porous electrodes, percolative transport of ions, and the…
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…