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Sc is the lightest transition metal that could help to achieve the goal of high theoretical capacity. Hence, we here explored the performance of ScS_{2} monolayer as a cathode material for alkali-ion batteries (Li, Na, K) and other…
Semiconducting 2D materials, such as molybdenum disulfide (MoS2) and other members of the transition metal dichalcogenide family, have emerged as promising materials for applications in high performance nanoelectronics that exhibit…
Porous electrode theory (PET) provides essential insights into electrochemical states, but its computational complexity hinders real-time control and obscures scaling relations. To bridge the gap between high-fidelity simulations and…
This study examines the discharge behaviour of a cylindrical LiFeS2 cell to evaluate the parameters that can be used to predict and estimate the nonlinear dynamic response of a battery. A linear model is developed to simulate the discharge…
Two-dimensional (2D) semiconductors are likely to dominate next-generation electronics due to their advantages in compactness and low power consumption. However, challenges such as high contact resistance and inefficient doping hinder their…
In this contribution we are concerned with efficient model reduction for multiscale problems arising in lithium-ion battery modeling with spatially resolved porous electrodes. We present new results on the application of the reduced basis…
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…
This paper presents the current state of mathematical modelling of the electrochemical behaviour of lithium-ion batteries as they are charged and discharged. It reviews the models developed by Newman and co-workers, both in the cases of…
Light chargeable metal-ion batteries using semiconductor heterostructures are gaining enormous interest. A few such heterostructures such as MoS2/MoOy and TiS2/TiO2 have been shown to function as photocathodes in photochargeable Li-ion…
A novel approach is presented to efficiently include transport effects in thin active material coating layers of all-solid-state batteries using a dimensionally reduced formulation embedded into a three-dimensionally resolved coupled…
Diffusion-driven processes are important phenomena of materials science in the field of energy conversion and transmission. During the conversion from chemical energy to electrical energy, the species diffusion is generally linked to the…
We build a transient multidimensional multiphysical model based on continuum theories, involving the coupled mechanical, thermal and electrochemical phenomena occurring simultaneously in the discharge or charge of lithium-ion batteries. The…
Stable and fast ionic conductors for magnesium cathode materials have the prospect of enabling high energy density batteries beyond current Lithium-ion technologies. So far, only a few candidate materials have been identified leading to…
Two-dimensional (2D) semiconducting transition metal dichalcogenides such as MoS$_2$ have attracted extensive research interests for potential applications in optoelectronics, spintronics, photovoltaics, and catalysis. To harness the…
Pseudocapacitors are energy-storage devices characterized by fast and reversible redox reactions that enable them to store large amounts of electrical energy at high rates. We simulate the response of pseudocapacitive electrodes under…
Two-dimensional (2D) materials are strongly affected by the dielectric environment including substrates, making it an important factor in designing materials for quantum and electronic technologies. Yet, first-principles evaluation of…
New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very high theoretical capacity, in practice, its performance is…
The penetrations of lithium-ion batteries in transport, energy and communication systems are increasing rapidly. A meticulous model applicable for precise in-situ monitoring and convenient online controlling is in sought to bridge the gap…
We present a continuum model for symmetry-breaking phase transformations in intercalation compounds, based on Ericksen's multi-well energy formulation. The model predicts the nucleation and growth of crystallographic microstructures in…
Upon insertion and extraction of lithium, materials important for electrochemical energy storage can undergo changes in thermal conductivity (${\Lambda}$) and elastic modulus ($\it M$). These changes are attributed to evolution of the…