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Up to now, many guest atoms/molecules/ions have been successfully synthesized into graphite to form the various compounds. For example, alkali-atom graphite intercalation compounds are verified to reveal the stage-n structures, including…
We measure the electron conductivity of the surface states and the subsurface space charge layer originating from the Si(111)-4x1-In reconstruction as a function of temperature. The conductivity of the surface states drops sharply around…
Advances in lithium-metal anodes have inspired interest in discovery of Li-free cathodes, most of which are natively found in their charged state. This is in contrast to today's commercial lithium-ion battery cathodes, which are more stable…
Aging limits lithium-ion battery lifetime and must be understood to improve durability and performance, requiring a detailed understanding of how aging alters the availability of cyclable lithium and the integrity of active particles. In…
Battery interfaces critically influence lithium-metal battery performance through their role in ion diffusion and dendrite formation. However, structural characterization of these interfaces has remained challenging due to limitations in…
Rechargeable lithium ion batteries are an attractive alternative power source for a wide variety of applications. To optimize their performances, a complete description of the solvation properties of the ion in the electrolyte is crucial. A…
We present a first-principles study of the formation and migration of native defects in lithium hydride (LiH), a material of interest in hydrogen storage and lithium-ion batteries. We find that the negatively charged lithium vacancy and…
Spinel lithium manganese oxide (LixMn2O4) is used as an active material in battery cathodes. It is a relatively inexpensive and environmentally friendly material, but suffers from capacity fade during use. The capacity losses are generally…
At ambient conditions, the Fe$_3$O$_4$(001) surface shows a $(\sqrt{2}\times \sqrt{2})R45^o$ reconstruction that has been proposed as the surface analog of the bulk phase below the Verwey transition temperature, T$_V$. The reconstruction…
We explore the interplay of electron-electron correlations and surface effects in the prototypical correlated insulating material, NiO. In particular, we compute the electronic structure, magnetic properties, and surface energies of the…
Cathodes are critical components of rechargeable batteries. Conventionally, the search for cathode materials relies on experimental trial-and-error and a traversing of existing computational/experimental databases. While these methods have…
Li-ion batteries contain excess anode area to improve manufacturability and prevent Li plating. These overhang areas in graphite electrodes are active but experience decreased Li+ flux during cycling. Over time, the overhang and the anode…
The biggest challenge for the commercialization of layered structured nickel rich lithium transition metal oxide cathode is the capacity and voltage fading. Resolving this problem over the years follows an incremental progress. In this…
We present an x-ray absorption study of the oxidation states of transition-metal-ions of LiMnO2 and its related materials, widely used as cathodes in Li-ion batteries. The comparison between the obtained spectrum and the…
Currently explored rechargeable aqueous zinc-ion battery (RAZIB) cathode materials, such as $\alpha$-MnO$_{2}$, suffer from severe capacity fade when cycling at rates appropriate for grid-scale operation. Mn dissolution has been previously…
Crystallographic shear phases of niobium oxide form an interesting family of compounds that have received attention both for their unusual electronic and magnetic properties, as well as their performance as intercalation electrode materials…
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…
Layered transition metal oxides (TMO) are widely used as cathode materials in Na/Li batteries. The open-circuit voltage (OCV), which determines the energy density (together with capacity), is among the key physical and chemical factors…
The oxidation of the Ni(111) surface is studied experimentally with low energy electron microscopy and theoretically by calculating the electron reflectivity for realistic models of the NiO/Ni(111) surface with an ab-initio scattering…
Porous electrodes composed of multiphase active materials are widely used in Li-ion batteries, but their dynamics are poorly understood. Two-phase models are largely empirical, and no models exist for three or more phases. Using a modified…