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The rechargeable aprotic Li-air (O2) battery is a promising potential technology for next generation energy storage, but its practical realization still faces many challenges. In contrast to the standard Li-O2 cells, which cycle via the…
The lithium-air (Li-O$_2$) battery has received enormous attention as a possible alternative to current state-of-the-art rechargeable Li-ion batteries given their high theoretical specific energy. However, the maximum discharge capacity in…
Among the 'beyond Li-ion' battery chemistries, nonaqueous Li-O$_2$ batteries have the highest theoretical specific energy and as a result have attracted significant research attention over the past decade. A critical scientific challenge…
We study the stability of Li-O compounds as a function of pressure, with Li ion battery applications and fundamental chemical interest in mind. Using the ab initio evolutionary algorithm, we predict stability of novel compounds LiO4, Li5O3…
Compact solid discharge products enable energy storage devices with high gravimetric and volumetric energy densities, but solid deposits on active surfaces can disturb charge transport and induce mechanical stress. In this Letter we develop…
The morphologies of crystalline lithium peroxide (Li2O2) discharge products in Li-O2 batteries have been shown to exhibit a dependency on subtle variations within the battery cell-operating environment including exposure to ambient air,…
Although LiNiO$_2$ is chemically similar to LiCoO$_2$ and offers a nearly identical theoretical capacity, LiNiO$_2$ and related Co-free Ni-rich cathode materials suffer from degradation during electrochemical cycling that has prevented…
Inactive lithium (Li) formation is the immediate cause of capacity loss and catastrophic failure of Li metal batteries. However, the chemical component and the atomic level structure of inactive Li have rarely been studied due to the lack…
In this study, we address the challenge of electrolyte degradation in all-solid-state humidified Li-$O_2$ batteries, which offer high theoretical energy density and potential cost advantages over conventional lithium-ion batteries.…
Understanding the reactivity of ubiquitous molecules on complex oxides has broad impacts in energy applications and catalysis. The garnet-type Li$_7$La$_3$Zr$_2$O$_{12}$ is a promising solid-state electrolyte for lithium(Li)-ion batteries,…
In Li-ion batteries the electrochemical potential drives the redox reactions occurring at the interface between electrolyte and storage material, typically active particles for porous electrodes, allowing Li ions intercalation/extraction…
Describing Li-ion battery positive electrodes in terms of distinct transition metal or oxygen redox regimes can lead to confusion in understanding metal-ligand hybridisation, oxygen dimerisation, and degradation. There is a pressing need to…
Layered LiMO2 (M = Ni, Co, Mn, and Al mixture) cathode materials used for Li-ion batteries are reputed to be highly reactive through their surface, where the chemistry changes rapidly when exposed to ambient air. However, conventional…
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…
The lithium (Li) metal anode is essential for next generation high energy density rechargeable Li metal batteries. Although extensive studies have been performed to prolong the cycle life of Li metal batteries, the calendar life, which…
Lithium-ion batteries (LIBs) have become essential in modern energy storage; however, their performance is often limited by the stability and efficiency of their components, particularly the cathode and electrolyte. Transition metal layered…
The new methodology proposed in this work uses oxide filaments/fibers instead of a dense thin film electrolyte, allowing: (i) straightforward fabrication without the use of costly thin film production techniques, (ii) minor changes in the…
Superoxide-based non-aqueous metal oxygen batteries have received considerable research attention, as they exhibit high energy densities and round-trip efficiencies. The cycling performance, however, is still poor. Here we study the cycling…
The parasitic reactions associated with reduced oxygen species and the difficulty in achieving the high theoretical capacity have been major issues plaguing development of practical non-aqueous Li-O2 batteries. We hereby address the above…
Aprotic alkali metal-oxygen batteries are widely considered to be promising high specific energy alternatives to Li-ion batteries. The growth and dissolution of alkali metal oxides such as Li2O2 in Li-O2 batteries and NaO2 and KO2 in Na-…