Computational Understandings of the Cation Configuration Dependent Redox Activities and Oxygen Dimerizations in Li${}_{1.22}$Ni${}_{0.22}$Mn${}_{0.56}$O${}_2$ Cathode

Zhenming Xu, Yongyao Xia, Mingbo Zheng

Understanding the lattice oxygen dimerization is quite essential for the optimal design for the Li-rich Mn-based cathode materials. In this work, based on the density functional th…