Quantitative description on structure–property relationships of Li-ion battery materials for high-throughput computations

Figures & data

Figure 1. Illustration of some of the important structure–properties relationships discussed in this review.

Figure 2. Li⁺ transport trajectory in various antisite structures in LiMn_0.5Fe_0.375Mg_0.125BO₃ based on NEB calculations. (a) The second lowest energy (Li-trapping); (b) the lowest energy antisite (Li-redirecting) and (c) antisite free structure. Reprinted from [13] with permission from the Royal Society of Chemistry.

Figure 3. Voltage profiles for Li₇Ti₅O₁₂ of different sizes. The red curve corresponds to a situation where Li⁺ ions enter the vacant 16c sites in Li₄Ti₅O₁₂ and 8a sites in the (111) facet of Li₇Ti₅O₁₂. The (111) surface is important for increasing the storage capacity. The black and purple curves correspond to particle sizes of 30 and 100 nm, respectively. Reproduced from [40] with permission of 2012 American Chemical Society.

Figure 4. (a) Apparent Li chemical diffusivities and accumulated capacities as a function of voltage obtained by potentiostatic intermittent titration technique. (b) Schematic of size dependence of the channel blockage due to the antisite defects. Reprinted from [12] with a permission from John Wiley & Sons.

Figure 5. Electrochemical characterization of 0.05[Si-F] codoped LiFePO₄. (a) Comparison of rate capabilities with other codoping levels and the single ion doping; (b) discharge voltage profiles at different rates; (c) sustainable performance at a high cycling rate of 10C; (d) comparison of electrochemical impedance spectroscopy plots for un-doped LiFePO₄ and 0.05[Si-F] codoped LiFePO₄. (e–h) band structures of undoped and codoped LiFePO₄. Reprinted from [56] with permission from John Wiley & Sons.

Figure 6. (a) Schematic drawing of pore diffusion in the porous organic layer of EEI and knock-off diffusion in the dense inorganic layer of EEI. The open circles represent the Li⁺ in the EEI. In the porous organic layer, the blue solid lines denote channels through which Li⁺ in the electrolyte (green filled circles) transports with anions (yellow filled circles) via pore diffusion. The red arrows denote that only Li⁺ can diffuse in the dense inorganic layer via the knock-off mechanism. (b) TOF-SIMS measured (by the isotope exchange experiment) depth profiles of ⁶Li⁺/⁷Li⁺ and ¹¹B⁺ (symbols) for the EEI growing on a Cu substrate after 900 s soaking and calculated depth profiles of ⁶Li⁺/⁷Li⁺ (solid lines) after 10⁻⁷, 6, and 900 s soaking. Reproduced from [80] with permission of 2012 American Chemical Society.

Figure 7. Flow chart of high-throughput calculations with different computational level in accuracy to screen high-performance electrode and solid electrolyte materials. The dashed rectangle is introduced in this review. The theoretical capacity, voltage, and redox are set to 150 mA h g^–1, 1.5 V, and 4.0 V, respectively, as an example.

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