Enhanced Li-ion diffusion improves N2-to-NH3 current efficiency at 100 mA cm-2

The model and calculation details for Figure S17 are stored in “0-cmd-solvent coordination” folder;The model and calculation details for Figure 3A,B and Figure S18-22 are stored in “1-opt-solvationenergy” folder;The model and calculation details for Figure S28-29 are stored in “2-aimd-li2co3-libcc” folder;The model, calculation details, reaction video for Figure S4 are stored in “3-hair-li2co3formation” folder;The model and calculation details for Figure 3C and Figure S52 are stored in “4-neb-diffusionbarrier” folder;The model and calculation details for Figure S30-35 and Figure S64-65 are stored in "5-echemdid-dynamicscell” folder;The model for Figure S24 is stored in "6-cpvasp-desolvation” folder.The numerical data underlying the figures are respectively listed in the “MS-data.xlsx” and “SI-data.xlsx” files.