Cao, X. et al. Monolithic solid–electrolyte interphases formed in fluorinated orthoformate-based electrolytes minimize Li depletion and pulverization. Nat. Energy 4, 796–805 (2019).
Zhang, S. et al. Tackling realistic Li+ flux for high-energy lithium metal batteries. Nat. Commun. 13, 5431 (2022).
Zhao, Y. et al. Electrolyte engineering for highly inorganic solid electrolyte interphase in high-performance lithium metal batteries. Chem. 9, 682–697 (2023).
Yang, W., Chen, A., He, P. & Zhou, H. Advancing lithium metal electrode beyond 99.9% coulombic efficiency via super-saturated electrolyte with compressed solvation structure. Nat. Commun. 16, 4229 (2025).
Kwon, H. et al. Borate–pyran lean electrolyte-based Li-metal batteries with minimal Li corrosion. Nat. Energy 9, 57–69 (2024).
Wu, Z. et al. Deciphering and modulating energetics of solvation structure enables aggressive high-voltage chemistry of Li metal batteries. Chem. 9, 650–664 (2023).
Ren, X. et al. Role of inner solvation sheath within salt–solvent complexes in tailoring electrode/electrolyte interphases for lithium metal batteries. Proc. Natl Acad. Sci. USA 117, 28603–28613 (2020).
Zhang, S. et al. Oscillatory solvation chemistry for a 500 Wh kg−1 Li-metal pouch cell. Nat. Energy 9, 1285–1296 (2024).
Ma, B. et al. Molecular-docking electrolytes enable high-voltage lithium battery chemistries. Nat. Chem. 16, 1427–1435 (2024).
Huang, Y. et al. Eco-friendly electrolytes via a robust bond design for high-energy Li metal batteries. Energy Environ. Sci. 15, 4349–4361 (2022).
Li, A.-M. et al. Methylation enables the use of fluorine-free ether electrolytes in high-voltage lithium metal batteries. Nat. Chem. 16, 922–929 (2024).
Zhou, P. et al. Tuning the nucleophilicity of anion in lithium salt to enable an anion-rich solvation sheath for stable lithium metal batteries. Adv. Funct. Mater. 35, 2416800 (2025).
Huang, Y. et al. Solvation structure with enhanced anionic coordination for stable anodes in lithium-oxygen batteries. Angew. Chem. Int. Ed. 62, e202306236 (2023).
Kim, S. C. et al. High-entropy electrolytes for practical lithium metal batteries. Nat. Energy 8, 814–826 (2023).
Wang, Q. et al. High entropy liquid electrolytes for lithium batteries. Nat. Commun. 14, 440 (2023).
Wang, Q. et al. Grain-boundary-rich interphases for rechargeable batteries. J. Am. Chem. Soc. 146, 31778–31787 (2024).
Jie, Y. et al. Towards long-life 500 Wh kg−1 lithium metal pouch cells via compact ion-pair aggregate electrolytes. Nat. Energy 9, 987–998 (2024).
Chen, S. et al. High-voltage lithium-metal batteries enabled by localized high-concentration electrolytes. Adv. Mater. 30, 1706102 (2018).
Cao, X. et al. Effects of fluorinated solvents on electrolyte solvation structures and electrode/electrolyte interphases for lithium metal batteries. Proc. Natl Acad. Sci. USA 118, e2020357118 (2021).
Wang, H. et al. Application-driven design of non-aqueous electrolyte solutions through quantification of interfacial reactions in lithium metal batteries. Nat. Nanotechnol. https://doi.org/10.1038/s41565-025-01935-y (2025).
Hai, F. et al. A low-cost, fluorine-free localized highly concentrated electrolyte toward ultra-high loading lithium metal batteries. Adv. Energy Mater. 14, 2304253 (2024).
Yan, C. et al. Regulating the inner Helmholtz plane for stable solid electrolyte interphase on lithium metal anodes. J. Am. Chem. Soc. 141, 9422–9429 (2019).
Ren, X. et al. Enabling high-voltage lithium-metal batteries under practical conditions. Joule 3, 1662–1676 (2019).
Liu, J. et al. Pathways for practical high-energy long-cycling lithium metal batteries. Nat. Energy 4, 180–186 (2019).
Cao, X. et al. Stability of solid electrolyte interphases and calendar life of lithium metal batteries. Energy Environ. Sci. 16, 1548–1559 (2023).
Boyle, D. T. et al. Corrosion of lithium metal anodes during calendar ageing and its microscopic origins. Nat. Energy 6, 487–494 (2021).
Tan, S. et al. Evolution and interplay of lithium metal interphase components revealed by experimental and theoretical studies. J. Am. Chem. Soc. 146, 11711–11718 (2024).
Thompson, A. P. et al. LAMMPS—a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comput. Phys. Commun. 271, 108171 (2022).
Jorgensen, W. L., Maxwell, D. S. & Tirado-Rives, J. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids. J. Am. Chem. Soc. 118, 11225–11236 (1996).
Kaminski, G. A., Friesner, R. A., Tirado-Rives, J. & Jorgensen, W. L. Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides. J. Phys. Chem. B 105, 6474–6487 (2001).
Shimizu, K., Almantariotis, D., Gomes, M. F. C., Pádua, A. A. H. & Canongia Lopes, J. N. Molecular force field for ionic liquids V: hydroxyethylimidazolium, dimethoxy-2- methylimidazolium, and fluoroalkylimidazolium cations and bis(fluorosulfonyl)amide, perfluoroalkanesulfonylamide, and fluoroalkylfluorophosphate anions. J. Phys. Chem. B 114, 3592–3600 (2010).
Schauperl, M. et al. Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2). Commun. Chem. 3, 44 (2020).
Martínez, L., Andrade, R., Birgin, E. G. & Martínez, J. M. PACKMOL: a package for building initial configurations for molecular dynamics simulations. J. Comput. Chem. 30, 2157–2164 (2009).
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).
Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15–50 (1996).
Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996).
Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996).
Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953–17979 (1994).
Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758–1775 (1999).
