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The solvation environments of Li$^+$ in conventional non-aqueous battery electrolytes, such as LiPF$_6$ in mixtures of ethylene carbaronate (EC) and ethyl methyl carbonate (EMC), are often used to rationalize the transport properties of…

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…

Interfaces are ubiquitous in Li-ion battery electrodes, occurring across compositional gradients, regions of multiphase intergrowths, and between electrodes and solid electrolyte interphases or protective coatings. However, the impact of…

Electrolyte decomposition reactions on Li-ion battery electrodes contribute to the formation of solid electrolyte interphase (SEI) layers. These SEI layers are one of the known causes for the loss in battery voltage and capacity over…

Cycle life is critically important in applications of rechargeable batteries, but lifetime prediction is mostly based on empirical trends, rather than mathematical models. In practical lithium-ion batteries, capacity fade occurs over…

Despite decades of study, the identity of the dominant \ce{Li+}-conducting phase within the inorganic SEI of Li-ion batteries remains unresolved. While the mosaic model describes LiF/\ce{Li2O}/\ce{Li2CO3} nanocrystallites within a…

Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…

Silicon is viewed as an excellent electrode material for lithium batteries due to its high lithium storage capacity. Various Si nano-structures, such as Si nanowires, have performed well as lithium battery anodes and have opened up exciting…

Benefiting from the significantly improved energy density and safety, all-solid-state lithium batteries (ASSLBs) are considered one of the most promising next-generation energy technologies. Their practical applications, however, are…

The formation and stability of the solid electrolyte interphase (SEI) play a central role in determining the long-term performance and safety of modern electrochemical energy storage systems. Despite decades of research, the SEI's…

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…

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…

Fluoroethylene carbonate (FEC) shows promise as an electrolyte additive for improving passivating solid-electrolyte interphase (SEI) films on silicon anodes used in lithium ion batteries (LIB). We apply density functional theory (DFT), ab…

Atomic interface engineering (AIE) is critical for advancing technologies in energy storage, catalysis, and microelectronics. In anode-less lithium metal batteries (ALLMBs), AIE is essential for controlling interfacial chemistry governing…

Growth of the solid electrolyte interphase (SEI) is a primary driver of capacity fade in lithium-ion batteries. Despite its importance to this device and intense research interest, the fundamental mechanisms underpinning SEI growth remain…

Inactive lithium (Li) formation is the immediate cause of capacity loss and catastrophic failure of Li metal batteries. However, the chemical component and the atomic level structure of inactive Li have rarely been studied due to the lack…

Silicon anodes promise high energy densities of next-generation lithium-ion batteries, but suffer from shorter cycle life. The accelerated capacity fade stems from the repeated fracture and healing of the solid-electrolyte interphase (SEI)…

Ultrahigh rate performance of active particles used in lithium-ion battery electrodes has been revealed by single-particle measurements, which indicates a huge potential for developing high-power batteries. However, the charging/discharging…

The applied potential governs lithium-intercalation and electrode passivation reactions in lithium ion batteries, but are challenging to calibrate in condensed phase DFT calculations. In this work, the "anode potential" of charge-neutral…

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…