First-Principles-Based Insight into Electrochemical Reactivity in a Cobalt-Carbonate-Hydroxide Pseudocapacitor.

Cobalt carbonate hydroxide (CCH) is a pseudocapacitive material with remarkably high capacitance and cycle stability. Previously, it was reported that CCH pseudocapacitive materials are orthorhombic in nature. Recent structural characterization has revealed that they are hexagonal in nature; however, their H positions still remain unclear.

Computational Design to Suppress Thermal Runaway of Li-Ion Batteries via Atomic Substitutions to Cathode Materials.

The cathode material of a lithium-ion battery is a key component that affects durability, capacity, and safety. Compared to the LiCoO cathode material (the reference standard for these properties), LiNiO can extract more Li at the same voltage and has therefore attracted considerable attention as a material that can be used to obtain higher capacity. As a trade-off, it undergoes pyrolysis relatively easily, leading to ignition and explosion hazards, which is a challenge associated with the application of this compound.