fig2

Figure 2. Ab initio simulations on (LiNMC₉₅₅) = Li₁₂Ni₁₀MnCoO₂₄ = LiNi_0.833Mn_0.083Co_0.083O₂ and (Li_0.29NMC₉₅₅) = Li₇Ni₂₀Mn₂Co₂O₄₈ = Li_0.291Ni_0.833Mn_0.083Co_0.083O₂ using DFT. (A) Simulated potential vs. electron carrier density (+electrons; -holes) for (LiNMC₉₅₅) and (Li_0.29NMC₉₅₅); (B) charge carriers concentration vs. temperature (-electrons; +holes): experiments by Hall effect with the cathode 57% NMC₉₅₅+38% Li₆PS₅Cl+3% C₆₅+2% SBR and simulations for different chemical potentials for (LiNMC₉₅₅); (C) sheet conductivity vs. temperature for the same cathode and simulations for different chemical potentials for (LiNMC₉₅₅) vs. Li⁰; I-first cooling, II-first heating; III-second cooling; (D) simulated electronic DOS vs. chemical potential at -221 T (C) 107 for (LiNMC₉₅₅) and (Li_0.29NMC₉₅₅) featuring predominant redox pairs. The structures were approximated to NMC₉₅₅ as much as computationally reasonable (between NMC₈₁₁ and NMC₉₅₅); (E) schematics representing energy vs partial DOS for LiNMC₉₅₅ discharged cathode and correspondent predominant redox pairs. Note: the schematic in E is based on the results obtained with DOS simulations and shown in D. DFT: Density functional theory; SBR: styrene-butadiene rubber; DOS: density of states.