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The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing these mechanisms, here we use first-principles calculations to…
Ag(I)-Bi(III)-based semiconductors have gained substantial attention as nontoxic, stable alternatives to lead-halide perovskites for optoelectronics, but are widely limited by carrier localization, which severely restricts diffusion…
The structure of lithium ion battery components, such as electrodes and separators, are commonly characterised in terms of their porosity and tortuosity. The ratio of these values gives the effective transport of lithium ions in the…
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…
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…
The surface coating of cathodes using insulator films has proven to be a promising method for high-voltage cathode stabilization in Li-ion batteries. However, there is still substantial uncertainty about how these films function,…
Assuming a vacancy-mediated diffusion, a continuum model for electromigration-driven transport of an embedded atom cluster across a surface terrace of a phase-separating A$_x$B$_{1-x}$ surface alloy, such as fcc AgPt(111), is presented.…
Sodium-ion batteries (SIBs) have garnered significant attention in recent years as a promising alternative to lithium-ion batteries (LIBs) due to their low cost, abundant sodium resources, and excellent cycling performance. Hard carbon…
In the context of calling for low carbon emissions, lithium-ion batteries (LIBs) have been widely concerned as a power source for electric vehicles, so the fundamental science behind their manufacturing has attracted much attention in…
Adding porosity to battery electrodes is believed to be universally useful for adding space to accommodate volumetric expansion, electrolyte access to all active materials, helping to mitigate poor C-rate performance for thicker electrodes…
While cadmium telluride (CdTe) thin films are being used in solar cell prototyping for decades, the recent advent of two-dimensional (2D) materials challenges the fundamental limit for thickness of conventional CdTe layers. Here, we report…
Conversion cathode materials are gaining interest for secondary batteries due to their high theoretical energy and power density. However, practical application as a secondary battery material is currently limited by practical issues such…
This paper presents a novel battery modeling framework based on the enhanced single particle model (ESPM) to account for degradation mechanisms of second-life batteries. While accounting for the transport and electrochemical phenomena in…
Porous electrodes are found in energy storage devices such as supercapacitors and pseudocapacitors. However, the effect of electrode-pore-size distribution over their energy storage properties remains unclear. Here, we develop a model for…
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…
A recently developed model that unifies the ballistic and diffusive transport mechanisms is applied in a theoretical study of carrier transport across potential barriers at grain boundaries in microcrystalline semiconducting materials. In…
The capacity fade of modern lithium ion batteries is mainly caused by the formation and growth of the solid-electrolyte interphase (SEI). Numerous continuum models support its understanding and mitigation by studying SEI growth during…
With the importance of Li-ion and emerging alternative batteries to our electric future, predicting new sustainable materials, electrolytes and complete cells that safely provide high performance, long life, energy dense capability is…
Beyond active material intrinsic properties, the electrode manufacturing process is a crucial step to reach high energy density and long-life of Li-ion batteries. In particular, very high pressures are applied to the electrode during the…
Distributions of potential and lithium content inside lithium ion batteries highly affects their performance and durability. An increased heterogeneity of the lithium distribution is expected in thick electrodes with high energy densities…