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The study focuses on NMC811, a promising material for high-capacity batteries, and investigates the challenges associated with its use, specifically the formation of the Cathode Electrolyte Interphase (CEI) layer due to chemical reactions.…
Understanding and controlling the atomistic-level reactions governing the formation of the solid-electrolyte interphase (SEI) is crucial for the viability of next-generation solid state batteries. However, challenges persist due to…
Water-in-Salt-Electrolytes (WiSEs) are a promising class of next-generation electrolytes. Unlike classical dilute electrolytes or more conventional battery electrolytes, WiSEs are characterised by their super-concentrated salt concentration…
In Li-ion batteries the electrochemical potential drives the redox reactions occurring at the interface between electrolyte and storage material, typically active particles for porous electrodes, allowing Li ions intercalation/extraction…
Bulk electrochemical phase transitions (EPTs) are the cornerstone of most modern electro-chemical technologies, underlying many energy storage and electrocatalytic systems. Nonetheless, the fundamental mechanisms governing EPTs in…
Electrochemical etching of silicon in hydrofluoride containing electrolytes leads to pore formation for low and to electropolishing for high applied current. The transition between pore formation and polishing is accompanied by a change of…
Lithium-ion batteries rely on particulate porous electrodes to realize high performance, especially the fast-charging capability. To minimize the particle-wise reaction heterogeneities that may lead to local hot spots, deeper understandings…
Battery interfaces help govern rate capability, safety/stability, cycle life, and self-discharge, but significant gaps remain in our understanding at atomic length scales that can be exploited to improve interfacial properties. In…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
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…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
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…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
We present the first application of phase field modeling to electrochemistry. A free energy functional that includes the electrostatic effect of charged particles leads to rich interactions between concentration, electrostatic potential,…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Electrochemical phenomena in biology often unfold in confined geometries where micrometer- to millimeter-scale domains coexist with nanometer-scale interfacial diffuse charge layers. We analyze a model lipid membrane-electrolyte system…
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…
Polyelectrolytes under confinement are crucial for energy storage and for understanding biomolecular functions. Using molecular dynamics simulations, we analyze a polyelectrolyte solution confined between two oppositely charged planar…
In this study, we propose a novel approach for investigating the formation of solid electrolyte interphase (SEI) in Na-ion batteries (NIB) through the coupling of in situ liquid electrochemical transmission electron microscopy (ec-TEM) and…
Electrode morphology critically determines the stability and efficiency of lithium metal anodes, yet no predictive framework has explained how measurable parameters control deposition. Here we introduce the first theoretical model of…