Decomposition pathway and structural transformation of lithium nickel oxide in a high-delithiation state

Abstract

Two critical challenges for nickel-rich materials are singlet oxygen evolution related to gassing/safety performance and irreversible phase transition associated with capacity fading. Therefore, it is significant to study the decomposition process and its structural transformation. Here, the decomposition process of lithium nickel oxide is studied using first-principles calculations. The results show that the main resistance of the decomposition reaction is the deoxygenation process, but the order of the structural transformation and deoxygenation process at different heterogeneous interfaces is different.