Choi, J. W. & Aurbach, D. Promise and actuality of post-lithium-ion batteries with excessive vitality densities. Nat. Rev. Mater. 1, 16013 (2016).
Tikekar, M. D., Choudhury, S., Tu, Z. Y. & Archer, L. A. Design rules for electrolytes and interfaces for steady lithium-metal batteries. Nat. Power 1, 16114 (2016).
Zhang, J.-G., Xu, W., Xiao, J., Cao, X. & Liu, J. Lithium steel anodes with nonaqueous electrolytes. Chem. Rev. 120, 13312–13348 (2020).
Fan, X. & Wang, C. Excessive-voltage liquid electrolytes for Li batteries: progress and views. Chem. Soc. Rev. 50, 10486–10566 (2021).
Fan, X. et al. Non-flammable electrolyte permits Li-metal batteries with aggressive cathode chemistries. Nat. Nanotechnol. 13, 715–722 (2018).
Hobold, G. M. et al. Shifting past 99.9% Coulombic effectivity for lithium anodes in liquid electrolytes. Nat. Power 6, 951–960 (2021).
Zhang, Q.-Ok. et al. Homogeneous and mechanically steady stable–electrolyte interphase enabled by trioxane-modulated electrolytes for lithium steel batteries. Nat. Power 8, 725–735 (2023).
Xia, Y. et al. Designing an uneven ether-like lithium salt to allow fast-cycling high-energy lithium steel batteries. Nat. Power 8, 934–945 (2023).
Mao, M. et al. Electrolyte design combining fluoro- with cyano-substitution solvents for anode-free Li steel batteries. Proc. Natl Acad. Sci. USA 121, e2316212121 (2024).
Debye, P. & Hückel, E. The speculation of electrolytes: I. Reducing of freezing level and associated phenomena. Z. Phys. 24, 185–206 (1923).
Xu, Ok. Electrolytes, Interfaces and Interphases: Fundamentals and Functions in Batteries (Royal Society of Chemistry, 2023).
Giffin, G. A. The function of focus in electrolyte options for non-aqueous lithium-based batteries. Nat. Commun. 13, 5250 (2022).
Jiao, S. et al. Secure biking of high-voltage lithium steel batteries in ether electrolytes. Nat. Power 3, 739–746 (2018).
Suo, L., Hu, Y.-S., Li, H., Armand, M. & Chen, L. A brand new class of solvent-in-salt electrolyte for high-energy rechargeable metallic lithium batteries. Nat. Commun. 4, 1481 (2013).
Chen, S. et al. Excessive-voltage lithium-metal batteries enabled by localized high-concentration electrolytes. Adv. Mater. 30, 1706102 (2018).
Ren, X. et al. Enabling high-voltage lithium-metal batteries beneath sensible circumstances. Joule 3, 1662–1676 (2019).
Yu, Z. et al. Rational solvent molecule tuning for high-performance lithium steel battery electrolytes. Nat. Power 7, 94–106 (2022).
Wu, L.-Q. et al. Unveiling the function of fluorination in hexacyclic coordinated ether electrolytes for high-voltage lithium steel batteries. J. Am. Chem. Soc. 146, 5964–5976 (2024).
Adams, B. D., Zheng, J. M., Ren, X. D., Xu, W. & Zhang, J. G. Correct dedication of Coulombic effectivity for lithium steel anodes and lithium steel batteries. Adv. Power Mater. 8, 1702097 (2017).
Zheng, X. et al. Vital results of electrolyte recipes for Li and Na steel batteries. Chem 7, 2312–2346 (2021).
Reichardt, C. & Welton, T. Solvents and Solvent Results in Natural Chemistry (Wiley, 2011).
Politzer, P. & Murray, J. S. The elemental nature and function of the electrostatic potential in atoms and molecules. Theor. Chem. Acc. 108, 134–142 (2002).
Bader, R. F. W., Carroll, M. T., Cheeseman, J. R. & Chang, C. Properties of atoms in molecules: atomic volumes. J. Am. Chem. Soc. 109, 7968–7979 (1987).
Rustomji, C. S. et al. Liquefied gasoline electrolytes for electrochemical vitality storage gadgets. Science 356, eaal4263 (2017).
Track, M. et al. A broad-spectrum antibiotic adjuvant reverses multidrug-resistant Gram-negative pathogens. Nat. Microbiol. 5, 1040–1050 (2020).
Hobold, G. M., Kim, Ok.-H. & Gallant, B. M. Useful vs. inhibiting passivation by the native lithium stable electrolyte interphase revealed by electrochemical Li+ change. Energ. Environ. Sci. 16, 2247–2261 (2023).
Liu, Q. et al. A fluorinated cation introduces new interphasial chemistries to allow high-voltage lithium steel batteries. Nat. Commun. 14, 3678 (2023).
Yang, X. et al. Enabling steady high-voltage LiCoO2 operation by utilizing synergetic interfacial modification technique. Adv. Funct. Mater. 30, 2004664 (2020).
Tan, Y.-H. et al. Lithium fluoride in electrolyte for steady and protected lithium-metal batteries. Adv. Mater. 33, 2102134 (2021).
Zhao, Y. et al. Focused functionalization of cyclic ether solvents for managed reactivity in high-voltage lithium steel batteries. ACS Power Lett. 8, 3180–3187 (2023).
Zhang, Z. et al. Glycerol tris(2-cyanoethyl) ether as an electrolyte additive to reinforce the biking stability of lithium cobalt oxide cathode at 4.5 V. ChemElectroChem 8, 4589–4596 (2021).
Zeng, H. et al. Past LiF: tailoring Li2O-dominated stable electrolyte interphase for steady lithium steel batteries. ACS Nano 18, 1969–1981 (2024).
He, M., Guo, R., Hobold, G. M., Gao, H. & Gallant, B. M. The intrinsic conduct of lithium fluoride in stable electrolyte interphases on lithium. Proc. Natl Acad. Sci. USA 117, 73–79 (2020).
Sheng, O. et al. In situ development of a LiF-enriched interface for steady all-solid-state batteries and its origin revealed by cryo-TEM. Adv. Mater. 32, e2000223 (2020).
Fan, Y. et al. Floor-dipole-directed formation of steady stable electrolyte interphase. Cell Rep. Phys. Sci. 4, 101324 (2023).
Zhang, G. et al. A monofluoride ether-based electrolyte answer for fast-charging and low-temperature non-aqueous lithium steel batteries. Nat. Commun. 14, 1081 (2023).
Wang, X. et al. New insights on the construction of electrochemically deposited lithium steel and its stable electrolyte interphases through cryogenic TEM. Nano Lett. 17, 7606–7612 (2017).
Li, Y. et al. Atomic construction of delicate battery supplies and interfaces revealed by cryo-electron microscopy. Science 358, 506–510 (2017).
Liu, J. et al. Pathways for sensible high-energy long-cycling lithium steel batteries. Nat. Power 4, 180–186 (2019).
Ma, B. et al. Molecular-docking electrolytes allow high-voltage lithium battery chemistries. Nat. Chem. 16, 1427–1435 (2024).
Zhang, S. et al. Oscillatory solvation chemistry for a 500 Wh kg−1 Li-metal pouch cell. Nat. Power 9, 1285–1296 (2024).
Li, R. et al. Unified affinity paradigm for the rational design of high-efficiency lithium steel electrolytes. Nat. Power 10, 1155–1165 (2025).
Frisch, M. J. et al. Gaussian 16, Revision A.03 (Gaussian Inc., 2016).
Grimme, S., Ehrlich, S. & Goerigk, L. Impact of the damping operate in dispersion corrected density purposeful principle. J. Comput. Chem. 32, 1456–1465 (2011).
Lu, T. & Chen, F. Multiwfn: a multifunctional wavefunction analyzer. J. Comput. Chem. 33, 580–592 (2012).
Manzetti, S. & Lu, T. The geometry and digital construction of aristolochic acid: potential implications for a frozen resonance. J. Phys. Org. Chem. 26, 473–483 (2013).
Lu, T. & Manzetti, S. Wavefunction and reactivity examine of benzo[a]pyrene diol epoxide and its enantiomeric varieties. Struct. Chem. 25, 1521–1533 (2014).
Marenich, A. V., Cramer, C. J. & Truhlar, D. G. Common solvation mannequin primarily based on solute electron density and on a continuum mannequin of the solvent outlined by the majority dielectric fixed and atomic floor tensions. J. Phys. Chem. B 113, 6378–6396 (2009).
Lu, T. Molclus program v.1.9.9.9 (Keinsci, accessed 5 July 2022); http://www.keinsci.com/analysis/molclus.html
Johnson, E. R. et al. Revealing noncovalent interactions. J. Am. Chem. Soc. 132, 6498–6506 (2010).
Jensen, Ok. P. & Jorgensen, W. L. Halide, ammonium, and alkali steel ion parameters for modeling aqueous options. J. Chem. Concept Comput. 2, 1499–1509 (2006).
Shimizu, Ok., Almantariotis, D., Costa Gomes, M. F., Pádua, A. A. H. & Canongia Lopes, J. N. Molecular power subject for ionic liquids V: hydroxyethylimidazolium, dimethoxy-2methylimidazolium, and fluoroalkylimidazolium cations and bis(fluorosulfonyl)amide, perfluoroalkanesulfonylamide, and fluoroalkylfluorophosphate anions. J. Phys. Chem. B 114, 3592–3600 (2010).
Gerlitz, A. I. et al. Polypropylene carbonate-based electrolytes as mannequin for a unique strategy in the direction of improved ion transport properties for novel electrolytes. Phys. Chem. Chem. Phys. 25, 4810–4823 (2023).
Zhang, W. et al. Engineering a passivating electrical double layer for top efficiency lithium steel batteries. Nat. Commun. 13, 2029 (2022).
Dodda, L. S., Cabeza de Vaca, I., Tirado-Rives, J. & Jorgensen, W. L. LigParGen internet server: an automated OPLS-AA parameter generator for natural ligands. Nucleic Acids Res. 45, W331–W336 (2017).
Martinez, L., Andrade, R., Birgin, E. G. & Martinez, J. M. PACKMOL: a package deal for constructing preliminary configurations for molecular dynamics simulations. J. Comput. Chem. 30, 2157–2164 (2009).
Humphrey, W., Dalke, A. & Schulten, Ok. VMD: visible molecular dynamics. J. Mol. Graphics 14, 33–38 (1996).
Momma, Ok. & Izumi, F. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology knowledge. J. Appl. Crystallogr. 44, 1272–1276 (2011).
Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47, 558–561 (1993).
Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251–14269 (1994).
Blochl, P. E. Projector augmented-wave methodology. Phys. Rev. B 50, 17953–17979 (1994).
Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave methodology. Phys. Rev. B 59, 1758–1775 (1999).
Grimme, S., Antony, J., Ehrlich, S. & Krieg, H. A constant and correct ab initio parametrization of density purposeful dispersion correction (DFT-D) for the 94 components H–Pu. J. Chem. Phys. 132, 154104 (2010).
Camacho-Forero, L. E. & Balbuena, P. B. Elucidating electrolyte decomposition beneath electron-rich environments on the lithium-metal anode. Phys. Chem. Chem. Phys. 19, 30861–30873 (2017).
