Related papers: Revealing the Staging Structural Evolution and Li …
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…
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…
It is of critical importance to understand the mechanical properties change of electrode materials during lithium intercalation in the mechanical design of Li-ion batteries, for the purpose of the high reliability and safety in their…
Uncontrollable dendrites growth during electrochemical cycles leads to low Coulombic efficiency and critical safety issues in Li metal batteries. Hence, a comprehensive understanding of the dendrite formation mechanism is essential for…
Intercalation reactions modify the charge density in van der Waals (vdW) materials through coupled electronic-ionic charge accumulation, and are susceptible to modulation by interlayer hybridization in vdW heterostructures. Here, we…
The essential properties of graphite-based 3D systems are thoroughly investigated by the first-principles method. Such materials cover a simple hexagonal graphite, a Bernal graphite, and the stage-1 to stage-4 Li/Li$^+$ graphite…
We carefully investigated the storage of lithium in titania films on various substrates as a function of thickness. The experiments enable us to precisely separate contributions from bulk and boundary storage. The battery capacity…
In this work, we adopt first-principle calculations based on density functional theory and Kinetic Monte Carlo simulations to investigate the adsorption and diffusion of lithium in bilayer graphene (BLG) as anodes in lithium-ion batteries.…
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…
Passivating lithium ion battery electrode surfaces to prevent electrolyte decomposition is critical for battery operations. Recent work on conformal atomic layer deposition (ALD) coating of anodes and cathodes has shown significant…
We present a coupled continuum formulation for the electrostatic, chemical, thermal and mechanical processes in battery materials. Our treatment applies on the macroscopic scale, at which electrodes can be modelled as porous materials made…
Core-shell electrode particles are a promising morphology control strategy for high-performance lithium-ion batteries. However, experimental observations reveal that these structures remain prone to mechanical failure, with shell fractures…
Real-time stress evolution in a graphite-based lithium-ion battery negative-electrode during electrolyte wetting and electrochemical cycling is measured through wafer-curvature method. Upon electrolyte addition, the composite electrode…
Metal anodes provide the highest energy density in batteries. However, they still suffer from electrode/electrolyte interface side reactions and dendrite growth, especially under fast-charging conditions. In this paper, we consider a…
Porous electrodes composed of multiphase active materials are widely used in Li-ion batteries, but their dynamics are poorly understood. Two-phase models are largely empirical, and no models exist for three or more phases. Using a modified…
Cation-disordered solids offer a rich chemical landscape where local coordination, lattice responses, and configurational disorder collectively, yet often implicitly, govern ion transport. In cation-disordered rocksalt oxides, Li+ diffusion…
Battery interfaces critically influence lithium-metal battery performance through their role in ion diffusion and dendrite formation. However, structural characterization of these interfaces has remained challenging due to limitations in…
Defects and their interactions in crystalline solids often underpin material properties and functionality as they are decisive for stability, result in enhanced diffusion, and act as a reservoir of vacancies. Recently, lithium-rich layered…
Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and environmental challenges. Many of these processes involve the…
Cathode particle fracture is widely recognised as a major degradation mechanism in lithium-ion batteries, yet cracking also permits electrolyte wetting of newly exposed internal surfaces, modifying interfacial reaction pathways. The…