Science Advances

Supplementary Materials

This PDF file includes:

  • Fig. S1. Schematic representation of the Li nucleation on conductive frameworks based on the classical heterogeneous nucleation model.
  • Fig. S2. Periodic calculation method test.
  • Fig. S3. The optimized configuration of carbons with bgB, egB, and oB dopant.
  • Fig. S4. The optimized configuration of carbons with bqN, eqN, pN, and rN dopant.
  • Fig. S5. The optimized configuration of carbons with aO, cO, eO, hO, and kO dopant.
  • Fig. S6. The optimized configuration of carbons with F, Cl, Br, and I dopant.
  • Fig. S7. The optimized configuration of carbons with P, oS, and S dopant.
  • Fig. S8. The optimized configuration of carbons with C5, C7, and C5+C7 defects.
  • Fig. S9. The optimized crystal structures of Li2O and Li3N.
  • Fig. S10. The Bader charge analyses of bgB- and egB-GNRs.
  • Fig. S11. The optimized interaction geometry of a Li atom interacts with eO-GNR.
  • Fig. S12. The optimized structures and binding energies between a Li atom and a solvent molecule.
  • Fig. S13. The optimized structures and binding energies between a Li atom and a multisolvent molecule.
  • Fig. S14. The optimized structures of borabenzene, pyridine, pyrrole, benzoic acid, furan, phenol, quinomethan, thiophene, fluorobenzene, chlorobenzene, and bromobenzene molecules.
  • Fig. S15. The optimized interaction geometries of Li+–DME complex and borabenzene, pyridine, pyrrole, benzoic acid, furan, phenol, quinomethan, thiophene, fluorobenzene, chlorobenzene, and bromobenzene molecules.
  • Fig. S16. The optimized interaction geometry of a Li atom and single-/multilayered graphene and graphite.
  • Fig. S17. A summary of calculated binding energy between a Li atom and single/multilayered graphene and graphite.
  • Fig. S18. The Li nucleation overpotentials on G, NG, and OG electrodes at different current densities (0.05, 0.50, and 1.00 mA cm−2).
  • Fig. S19. The N2 isotherms of OG, NG, and G materials.
  • Fig. S20. The pore size distribution derived from the N2 isothermal adsorption plot of OG, NG, and G materials.
  • Fig. S21. The Raman spectra of OG, NG, and G materials.
  • Fig. S22. The optimized interaction geometry of Li atom on GNR with C5, C7, and C5+C7 defects.
  • Fig. S23. The summary of binding energy of a Li atom adsorbed on GNR with C5, C7, and C5 + C7 defects.
  • Table S1. A summary of binding energy between nanoribbons and a Li atom.
  • Table S2. A summary of Li binding energy on Li (100) and (110) surfaces and total energy per bulk lithium.
  • Table S3. A summary of local dipole in heteroatom-doped nanoribbons.

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