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Batteries are a key enabling technology for the decarbonization of transport and energy sectors. The safe and reliable operation of batteries is crucial for battery-powered systems. In this direction, the development of accurate and robust…
The Solid-Electrolyte Interphase, SEI, formed on a battery electrode has been a central area of research for decades. This thin, complex layer profoundly impacts the electrochemical deposition morphology and stability of the metal in…
Rechargeable Zn batteries with aqueous electrolytes have been considered as promising alternative energy storage technology, with various advantages such as low cost, high volumetric capacity, environmentally friendly, and high safety.…
Electrolytes mediate interactions between the cathode and anode and determine performance characteristics of batteries. Mixtures of multiple solvents are often used in electrolytes to achieve desired properties, such as viscosity,…
We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…
The use of solid-state electrolytes to provide safer, next-generation rechargeable batteries is becoming more feasible as new materials with greater stability and higher ionic diffusion coefficients are designed. However, accurate…
Li-containing argyrodites represent a promising family of Li-ion conductors with several derived compounds exhibiting room-temperature ionic conductivity > 1 mS/cm and making them attractive as potential candidates as electrolytes in…
Charging a Li ion battery requires Li ion transport between the cathode and the anode. This Li ion transport is dependent upon (among other factors) the electrostatic environment the ion encounters within the Solid Electrolyte Interphase…
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…
To unlock the full potential of lithium metal batteries, a deep understanding of lithium metal reactivity and its solid electrolyte interphase is essential. Correlative imaging, combining focused ion beam and electron microscopy offers a…
Diagnosing the internal state of Li-ion batteries is critical for battery research, operation of real-world systems, and prognostic evaluation of remaining lifetime. By using physics-based models to perform probabilistic parameter…
To further improve Lithium-ion batteries (LiBs), a profound understanding of complex battery processes is crucial. Physical models offer understanding but are difficult to validate and parameterize. Therefore, automated machine-learning…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
We investigate the modeling and simulation of ionic transport and charge conservation in lithium-ion batteries (LIBs) at the microscale. It is a multiphysics problem that involves a wide range of time scales. The associated computational…
Understanding degradation processes in lithium ion batteries is essential for improving long term performance and advancing sustainable energy technologies. Tin selenide (SnSe) has emerged as a promising anode material due to the high…
This study provides a comprehensive overview of recent advances in electrochemical energy storage, including Na+ -ion, metal-ion, and metal-air batteries, alongside innovations in electrode engineering, electrolytes, and solid-electrolyte…
Solid-state batteries (SSBs) have recently been proposed as promising alternatives to conventional Li-ion batteries because of their high level of safety and power density. The engineering of SSBs requires comprehensive modeling of their…
Combining high-throughput first-principles calculations and experimental measurements, we have identified a novel family of fast lithium-ion chalcogenide conductors in Li$_2$BMQ$_4$ (2114, B = Ca, Sr and Ba; M = Si, Ge and Sn; Q = O, S and…
Solid polymer electrolytes hold significant promise as materials for next-generation batteries due to their superior safety performance, enhanced specific energy, and extended lifespans compared to liquid electrolytes. However, the…
We introduce an adhesion parameter that enables rapid screening for materials interfaces with high adhesion. This parameter is obtained by density functional theory calculations of individual single-material slabs rather than slabs…