相关论文: Explaining key properties of lithiation in TiO$_2$…
Electrode particle cracking is one of the main phenomena driving battery capacity degradation. Recent phase field fracture studies have investigated particle cracking behaviour. However, only the beginning of life has been considered and…
Nickel-based layered oxides offer an attractive platform for the development of energy-dense cobalt-free cathodes for lithium-ion batteries but suffer from degradation via oxygen gas release during electrochemical cycling. While such…
Understanding (de)lithiation heterogeneities in battery materials is key to ensuring optimal electrochemical performance and developing better energy storage devices. However, this remains challenging due to the complex three dimensional…
We present a porous electrode model for lithium-ion batteries using Butler--Volmer reaction kinetics. We model lithium concentration in both the solid and fluid phase along with solid and liquid electric potential. Through asymptotic…
The atomistic mechanisms during lithiation and delithiation of amorphous Si nanowires ($a$-SiNW) have been investigated over cycles by molecular dynamics simulations. First, the Modified Embedded Atom Method (MEAM) potential from Cui et al.…
The efforts in the optimization of the physical and chemical properties related to the photocatalytic efficiency of TiO2 nanoparticles relies mainly on defect engineering strategies, been the structural and the doping the most common ones.…
A significant problem associated with batteries is the rapid reduction of charge-storage capacity with increasing charge/discharge rate. For example, improving this rate-performance is required for fast-charging of car batteries.…
We compile data and machine learned models of solid Li-ion electrolyte performance to assess the state of materials discovery efforts and build new insights for future efforts. Candidate electrolyte materials must satisfy several…
Heterogeneities in lithium ion batteries can be significant factors in electrode under utilisation and degradation while charging. Bilayer electrodes have been proposed as a convenient and scalable way to homogenise the electrode response.…
We present a simulation workflow for efficient investigations of the interplay between 3D lithium-ion electrode microstructures and electrochemical performance, with emphasis on lithium plating. Our approach addresses several challenges.…
A three-dimensional model of a single-layer lithium-ion pouch cell is presented which couples conventional porous electrode theory describing cell electrochemical behaviour with an energy balance describing cell thermal behaviour.…
Porous electrode theory, pioneered by John Newman and collaborators, provides a useful macroscopic description of battery cycling behavior, rooted in microscopic physical models rather than empirical circuit approximations. The theory…
Solid electrolyte interphase (SEI), a thin layer that dynamically forms between active electrode and electrolyte during battery operation, critically governs the performance of rechargeable batteries1-5. An ideal SEI is expected to be…
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…
Volume expansion and elastic softening of Sn anode on lithiation result in mechanical degradation and pulverization of Sn, affecting the overall performance of Li-Sn batteries. It can however be overcome by using exotic high pressure…
Thermal electrochemical models for porous electrode batteries (such as lithium ion batteries) are widely used. Due to the multiple scales involved, solving the model accounting for the porous microstructure is computationally expensive,…
In nanoparticulate phase-separating electrodes, phase separation inside the particles can be hindered during their charge/discharge cycles even when a thermodynamic driving force for phase separation exists. In such cases, particles may…
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
Sodium-ion batteries exhibit significant promise as a viable alternative to current lithium-ion technologies owing to their sustainability, low cost per energy density, reliability, and safety. Despite recent advancements in cathode…
Cubic spinel Li$_{\rm 1+x}$Ti$_2$O$_4$ is a promising electrode material as it exhibits a high lithium diffusivity and undergoes minimal changes in lattice parameters during lithiation and delithiation, thereby ensuring favorable…