Extended Data Fig. 7: DFT calculations of reaction energies.
From: Electrolyte design for Li-ion batteries under extreme operating conditions
a-c, Reaction energies from PBE+U (red) and SCAN (blue) (units: eV) for dehydrogenation of MDFA on Li0.5NiO2 (a), TTE on Li0.5NiO2 (b), and Li+-MDFSA on Li1.0NiO2 – a single F− ion is present on the surface as well to neutralize the cell (c). Refer to text for explanation of the large energy difference in (c).
