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We study the oxo-hexametallate Li$_7$TaO$_6$ with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of $\sim$0.29 eV and a high ionic conductivity of $5.7 \times 10^{-4}$ S…
All-solid-state batteries are currently developed at high pace and show a strong potential for market introduction within the next years. Though their performance has improved considerably over the last years, investigation of their…
Lithium-ion batteries rely on particulate porous electrodes to realize high performance, especially the fast-charging capability. To minimize the particle-wise reaction heterogeneities that may lead to local hot spots, deeper understandings…
Parameterisation of coupled degradation mechanisms in lithium-ion batteries is a major challenge. Interactions between the mechanisms depend on usage conditions: C-rate, rest state-of-charge (SoC), depth-of-discharge (DoD) and temperature.…
The current energy transition imposes a rapid implementation of energy storage systems with high energy density and eminent regeneration and cycling efficiency. Metal hydrides are potential candidates for generalized energy storage, when…
Light alkali metals have usually been considered as simple metals due to their monovalency and high conductivity. In these metals ionic pseudopotentials are weak and the nearly free electron model (NFE) becomes quite accurate at normal…
Due to its exceptional lithium storage capacity silicon is considered as a promising candidate for anode material in lithium-ion batteries (LIBs). In the present work we demonstrate that methods of the soft X-ray emission spectroscopy…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
The market quest for fast-charging, safe, long-lasting and performant batteries drives the exploration of new energy storage materials, but also promotes fundamental investigations of materials already widely used. Presently, revamped…
We demonstrate that for polycrystalline LiNi0.33Mn0.33Co0.33O2 c-axis textured thin film cathodes of rechargeable lithium-ion batteries, the kinetics of Li storage and release including maximum specific capacity is determined by Li…
With the rapid development of energy storage technology, high-performance solid-state electrolytes (SSEs) have become critical for next-generation lithium-ion batteries. These materials require high ionic conductivity, excellent…
The existing solid electrolytes for lithium ion batteries suffer from low total ionic conductivity, which restricts its usefulness for the lithium-ion battery technology. Among them, the NASICON-based materials, such as…
LiNi0.5Mn1.5O4, which has a spinel framework structure, is a promising candidate for the cathode material of next-generation lithium-ion batteries with high energy density. We investigate the structural transition in LixNi0.5Mn1.5O4 (0 <= x…
In order for the widely discussed benefits of flow batteries for electrochemical energy storage to be applied at large scale, the cost of the electrochemical stack must come down substantially. One promising avenue for reducing stack cost…
Fast-charging of lithium-ion batteries is essential for electric vehicle adoption, but aggressive charging can accelerate its degradation and create safety risks. This study investigates a control framework that coordinates charging current…
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…
Lithium-ion batteries (LIBs) of high energy density and light-weight design, have found wide applications in electronic devices and systems. Degradation mechanisms that caused by lithiation is a main challenging problem for LIBs with high…
Recently reported structural complexity and superconducting transition in lithium under pressure has increased the interest in light alkalis, otherwise considered as simple metals and well known systems under normal conditions. In this work…
As one of the most promising next-generation energy storage device, lithium metal batteries have been extensively investigated. However, the poor safety issue and undesired lithium dendrites growth hinder the development of lithium metal…
Metal components are extensively used as current collectors, anodes, and interlayers in lithium-ion batteries. Integrating these functions into one component enhances the cell energy density and simplifies its design. However, this…