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The optimization of the electrode manufacturing process is important for upscaling the application of Lithium Ion Batteries (LIBs) to cater for growing energy demand. In particular, LIB manufacturing is very important to be optimized…
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for computing ionic conductivity in 21 lithium…
Silicon is a promising anode material for next-generation lithium-ion batteries due to its exceptionally high specific capacity (3600 mAh g$^{-1}$), significantly exceeding that of conventional graphite. However, its practical application…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
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.…
Electrides are exotic compounds in which excess electrons occupy interstitial regions of the crystal lattice and serve as anions, exhibiting exceptional properties such as low work function, high electron mobility, and strong catalytic…
The development of reversible metal anodes is a key challenge for advancing aqueous battery technologies, particularly for scalable and safe stationary energy storage applications. Here we demonstrate a strategy to realize epitaxial…
The most promising solid electrolytes for all-solid-state Li batteries are oxide and sulfide ceramics. Current ceramic solid electrolytes are brittle and lack the toughness to withstand the mechanical stresses of repeated charge and…
Machine learning (ML) techniques have rapidly found applications in many domains of materials chemistry and physics where large data sets are available. Aiming to accelerate the discovery of materials for battery applications, in this work,…
During the first charge-discharge cycle, silicon-based batteries show an important capacity loss because of the formation of the solid electrolyte interphase (SEI) and morphological changes due to expansion-contraction sequence upon…
Solid-state electrolytes are essential in the development of all-solid-state batteries. While density functional theory (DFT)-based nudged elastic band (NEB) and ab initio molecular dynamics (AIMD) methods provide fundamental insights on…
X-ray Photoelectron Spectroscopy (XPS) is a powerful technique to probe chemical states and interfacial processes in battery materials, but a quantitative interpretation is often hindered by the complex, heterogeneous microstructures that…
High-performance anodes for rechargeable Li-ion battery are produced by nanostructuring of the transition metal oxides on a conductive support. Here, we demonstrate a hybrid material of MnO2 directly grown onto fabrics of carbon nanotube…
Layered LiMnO$_2$ and Li$_2$MnO$_3$ are of great interest for lithium-ion battery cathodes because of their high theoretical capacities. The practical application of these materials is, however, limited due to poor electrochemical…
Unlocking the design of Li-S batteries where no shuttle effects appears, and thus their energy storage capacity does not diminish over time, would enable the manufacturing of energy storage devices more performant than the current Li-ion…
Recent years have seen a rapidly escalating demand for battery technologies capable of storing more energy, charging more quickly and having longer usable lifetimes, driven largely by increased electrification of transport and by grid-scale…
We present a coupled mechanistic approach that elucidates the intricate interplay between stress and electrochemistry, enabling the prediction of the onset of instabilities in Li-metal anodes and the solid electrolyte interphase (SEI) in…
Silicon anodes promise high energy densities of next-generation lithium-ion batteries, but suffer from shorter cycle life. The accelerated capacity fade stems from the repeated fracture and healing of the solid-electrolyte interphase (SEI)…
Despite numerous experimental and theoretical investigations of the mechanical behavior of high-capacity Si and Ge Li-ion battery anodes, our basic understanding of swelling-driven fracture in these materials remains limited. Existing…
Atomistic simulations of electrochemical interfaces remain challenging due to the long time scales required to adequately sample the structure of the electric double layer. The emergence of efficient, short-range machine learning…