Fig 1

(a) Failure mechanism of Li-metal anodes; (b) approaches to minimize Li-dendrite growth and improve the interfacial stability: surface coating with glass or composite, surface coating with thin carbon or graphene layers, uniform Li-ion flux, adding Cs+ to the electrolyte, incorporating 3D patterns or using Li-metal powder 1. Adapted from Springer Nature publisher."

Fig 2

(a) Design idea and (b) synthesis method of new solvent fluorinated ether. Radial distribution function (RDF) of 0.1 mol·L-1 LiFSA in different electrolytes: (c) tetraglyme, (d) MME-FTriEG, (e) DME-FTriEG and (f) DEG-FTriEG 58. Adapted with permission from Ref. 58, copyright 2020, American Chemical Society."

Fig 3

(a) Molecular structures of EC, FEC, and DEC; (b) visual LUMO and corresponding relative energy of EC, FEC, and DEC; (c) ab initio molecular dynamics model; (d) complete sequence of FEC molecule decomposed on Li anode; (e) schematic illustration of the effect of FEC additives on Li metal anode 10. Adapted from John Wiley and Sons publisher."

Fig 4

(a) Binding energies of the most thermodynamically stable configurations of PF5 with TMS-ON, ON, VC, EC, EMC, and DEC coordinated with Li+; (b) reaction energy diagram for the hydrolysis of PF5 with and without TMS-ON-Li+ 64. Adapted with permission from Ref. 64, copyright 2020, John Wiley and Sons publisher."

Fig 5

(a) BL-SEIs; (b) atomic conformations of graphene/LiF < 111 > ; (c) the differential charge density of graphene/LiF < 111 > ; (d) graphene/LiF < 111 > with single C defect in graphene (top view); (e) plane electron density difference along the graphene surface of graphene(CD)/LiF < 111 > 87. The loss of electrons is indicated in blue and gain of electrons is indicated in yellow. Adapted from Elsevier publisher."

Fig 6

Charge density plots of (a) h-BN with SBV, (b) h-BN with SNV, (c) h-BN with BNV; (d) comparisons on Li+ ion diffusion through lithiated and unlithiated materials of h-BN with SBV; (e) the strain-stress relations for h-BN and defective h-BN 44. Adapted with permission from Ref. 44, copyright 2017, John Wiley and Sons publisher."

Fig 7

(a) The top view and (b)the side view of the charge density differences of SG with one Li atom adsorbed, the violet and pink areas represent the charge accumulate and loss regions; (c) cross-section profile of the charge density difference at the plane across the blue dashed line in (b); the isosurface value is set to 0.001 e·Å-3; (d) the lithiation potentials changing with the number of Li adatoms at the SG; (e) the energy variations with the adsorbed Li atom diffusing along the pathway on SG, inset image indicates the Li diffusion pathway on S-doped graphene 104. Adapted with permission from Ref. 104, copyright 2019, John Wiley and Sons publisher."

Fig 8

(a) Crystal models for calculating the binding energy of a Li+ adsorbed on g-C3N4 and (b) the corresponding charge density difference (brown, purple, and green balls represent carbon atoms, nitrogen atoms, and Li atoms, respectively; yellow and light blue areas represent positive and negative charge differences, respectively); (c) crystal models for calculating the binding energy of a Li+ adsorbed on Ni (blue and green balls represent nickel atoms and Li atoms, respectively); (d) high-resolution transmission electron microscope (HR-TEM) image of the g-C3N4; (e) SEM image of the g-C3N4@Ni foam; (f) Li nucleation overpotentials on g-C3N4@Ni foam, Ni foam, and Cu electrodes at different current densities, the nucleation overpotential is defined as the difference between the sharp tip voltage and the later stable mass transfer-controlled overpotential 118. Adapted with permission from Ref. 118, copyright 2019, John Wiley and Sons publisher."

Fig 9

First-principles calculations to describe Li ion plating behavior on nanodiamond surface 121. (a) Surface energies of low index facets for nanodiamond and Cu. (b) Differences of charge density for Li on nanodiamond (110) and Cu(111) surfaces. (c) Diffusion barrier of Li on different surfaces. (d) The most stable adsorption sites and diffusion paths for Li on nanodiamond (110) surface simulations.Adapted with permission from Ref. 121, copyright 2017, Springer Nature publisher."

Fig 10

The structure of (a) LiBH4-Li, (b) LiF-Li, and (c) LiBH3.5F0.5-Li; (d) formation energy of different models calculated by DFT. Schematic diagram of (e) Li dendrite formation in solid electrolyte before modified and (f) Li dendrite suppression mechanism in modified electrolyte system 136. Adapted with permission from Ref. 136, copyright 2019, John Wiley and Sons publisher."