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Understanding the lattice oxygen dimerization is quite essential for theoptimal design for the Li-rich Mn-based cathode materials. In this work, basedon the density functional theory (DFT) calculations, a Ni-honeycomb Li-Ni-Mncation configuration for Li$_{1.22}$Ni$_{0.22}$Mn$_{0.56}$O$_2$ cathode wascarefully proposed and examined, which can coexist with the well-knownLi-honeycomb structure in the experimentally synthesizedLi$_{1.2}$Ni$_{0.2}$Mn$_{0.6}$O$_2$ samples. Li-Ni-Mn cation configurationshave significant impacts on oxygen redox activities and oxygen dimerizations inthe delithiated Li$_x$Ni$_{0.22}$Mn$_{0.56}$O$_2$. There is no necessaryconsistency between the high lattice oxygen redox activity and easy oxygendimerization, such as the Li-honeycomb structures showing higher redoxactivities and higher activation energy barriers to prohibit oxygendimerizations than Ni-honeycomb structures. Avoiding the Ni-honeycombstructures with more favorable lattice oxygen dimerization and making full useof the Li-honeycomb structures with better redox activities is important tooptimally design the high-performance Li-rich Mn-based cathode materials.

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