Fig. 4: DFT simulations to reveal the mechanisms for Li selectivity of LFP in aqueous solutions.
Initial (a) and final (b) states of nudged elastic band simulations for Li+ diffusion along the [010] axis direction in an FePO4 slab implicitly solvated by water. The oxygen, phosphorus, iron, and lithium atoms are colored red, ochre, pink, and purple, respectively. c Simulated energy profiles of cation diffusion along the [010] axis direction in a water-solvated FePO4 slab wherein the reaction coordinates of the initial and final states are designated as 0.0 and 1.0, respectively. d Calculated relative solvation energy profile of cations along the [010] axis direction in a water-solvated FePO4 slab wherein the reaction coordinates of the initial and final states are designated as 0.0 and 1.0, respectively. Source data are provided as a Source Data file.
