Although layered lithium oxides have become the cathode of choice for state‐of‐the‐art Li‐
ion batteries, substantial gaps remain between the practical and theoretical energy …

Energy storage technologies are critical in addressing the global challenge of clean
sustainable energy. Major advances in rechargeable batteries for portable electronics …

Ni-rich lithium-ion cathode materials achieve both high voltages and capacities but are
prone to structural instabilities and oxygen loss. The origin of the instability lies in the …

Abstract Boron‐doped Li [Ni0. 90Co0. 05Mn0. 05] O2 cathodes are synthesized by adding
B2O3 during the lithiation of the hydroxide precursor. Density functional theory confirms that …

The identification of materials for advanced energy-storage systems is still mostly based on
experimental trial and error. Increasingly, computational tools are sought to accelerate …

Development of advanced high energy density lithium ion batteries is important for
promoting electromobility. Making electric vehicles attractive and competitive compared to …

The presence of layered cobalt oxides has been identified experimentally in Co-based
anodes under oxygen-evolving conditions. In this work, we report the results of theoretical …

This overview addresses the atomistic aspects of degradation of layered LiMO 2 (M= Ni, Co,
Mn) oxide Li-ion battery cathode materials, aiming to shed light on the fundamental …

We theoretically elucidated the characteristics of the space–charge layer (SCL) at interfaces
between oxide cathode and sulfide electrolyte in all-solid-state lithium-ion batteries (ASS …

Single‐crystalline cathodes are the most promising candidates for high‐energy‐density
lithium‐ion batteries (LIBs). Compared to their polycrystalline counterparts, single‐crystalline …