Fig. 6: Li segregation energies under the adsorption of air components.
From: Unlocking the passivation nature of the cathode–air interfacial reactions in lithium ion batteries
a, b The atomic structures of conventional NMC, and delithiated NMC with a Li ion moves from the subsurface to the surface 3b sites under gas molecule adsorption. The dashed black ring indicates the migrated Li ions and the black arrow points to the surface site that the sub-surface Li migrates to. c The plot of Li segregation energies under the water vapor, O2, CO2, and N2 adsorption. The upper and lower regime represent the Li anti-segregation, and segregation zone, respectively.
