Our results show that the Ti-doped CoO2 model exhibits significantly distinguishable kinetic barriers compared with the original CoO2 model (see Figure and). Mo doped Li(Ni0.89Co0.055Mn0.055)O2 cathodes, which is consistent with our current findings. In addition, our results indicate that even if a Co vacancy cluster is present, the barrier for the intralayer oxygen dimer formation is still quite high (2.20 eV, the right plot in Figure ). Overall, the above dopant-rich condition calculations provide atomic-scale insights for the dopants' effect on the TM cations migration and the oxygen dimer formation kinetics.