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Molecules 2022, 27, 6949 15 of 17 References Cis-DFEC Tri-FEC Tetra-FEC FDMB DME CE HOMO LUMO RESP VEA ESW NMR PC DFT PCM Cis-Difluoroethylene Carbonate Trifluoroethylene Carbonate Tetrafluoroethylene Carbonate Fluorinated 1,4-Dimethoxybutane 1,2-Dimethoxylethane Coulombic Efficiency Highest Occupied Molecular Orbital Lowest Unoccupied Molecular Orbital Restrained Electrostatic Potential Vertical Electron Affinity Electrochemical Stability Window Nuclear Magnetic Resonance Pearson Correlation Density Function Theory Polarizable Continuum Model 1. Pan, H.; Hu, Y.-S.; Chen, L. Room-temperature stationary sodium-ion batteries for large-scale electric energy storage. Energy Environ. Sci. 2013, 6, 2338–2360. [CrossRef] 2. Sawicki, M.; Shaw, L.L. Advances and challenges of sodium ion batteries as post lithium ion batteries. RSC Adv. 2015, 5, 53129–53154. [CrossRef] 3. Ponrouch, A.; Dedryvère, R.; Monti, D.; Demet, A.E.; Mba, J.M.A.; Croguennec, L.; Masquelier, C.; Johansson, P.; Palacín, M.R. Towards high energy density sodium ion batteries through electrolyte optimization. Energy Environ. Sci. 2013, 6, 2361–2369. [CrossRef] 4. Goodenough, J.B.; Kim, Y. Challenges for rechargeable Li batteries. Chem. Mater. 2010, 22, 587–603. [CrossRef] 5. Liu, Y.; Lin, D.; Li, Y.; Chen, G.; Pei, A.; Nix, O.; Li, Y.; Cui, Y. Solubility-mediated sustained release enabling nitrate additive in carbonate electrolytes for stable lithium metal anode. Nat. Commun. 2018, 9, 3656. [CrossRef] 6. Fan, X.; Chen, L.; Borodin, O.; Ji, X.; Chen, J.; Hou, S.; Deng, T.; Zheng, J.; Yang, C.; Liou, S.-C. Non-flammable electrolyte enables Li-metal batteries with aggressive cathode chemistries. Nat. Nanotechnol. 2018, 13, 715–722. [CrossRef] [PubMed] 7. Fan, X.; Ji, X.; Chen, L.; Chen, J.; Deng, T.; Han, F.; Yue, J.; Piao, N.; Wang, R.; Zhou, X. All-temperature batteries enabled by fluorinated electrolytes with non-polar solvents. Nat. Energy 2019, 4, 882–890. [CrossRef] 8. Yamada, Y.; Wang, J.; Ko, S.; Watanabe, E.; Yamada, A. Advances and issues in developing salt-concentrated battery electrolytes. Nat. Energy 2019, 4, 269–280. [CrossRef] 9. Fan, X.; Chen, L.; Ji, X.; Deng, T.; Hou, S.; Chen, J.; Zheng, J.; Wang, F.; Jiang, J.; Xu, K. Highly fluorinated interphases enable high-voltage Li-metal batteries. Chem 2018, 4, 174–185. [CrossRef] 10. Qi, S.; Liu, J.; He, J.; Wang, H.; Wu, M.; Wu, D.; Huang, J.; Li, F.; Li, X.; Ren, Y. Structurally tunable characteristics of ionic liquids for optimizing lithium plating/stripping via electrolyte engineering. J. Energy Chem. 2021, 63, 270–277. [CrossRef] 11. Shiraishi, S.; Kanamura, K.; Takehara, Z. Surface Condition Changes in Lithium Metal Deposited in Nonaqueous Electrolyte Containing HF by Dissolution-Deposition Cycles. J. Electrochem. Soc. 1999, 146, 1633. [CrossRef] 12. Zheng, J.; Engelhard, M.H.; Mei, D.; Jiao, S.; Polzin, B.J.; Zhang, J.-G.; Xu, W. Electrolyte additive enabled fast charging and stable cycling lithium metal batteries. Nat. Energy 2017, 2, 17012. [CrossRef] 13. He, J.; Wang, H.; Zhou, Q.; Qi, S.; Wu, M.; Li, F.; Hu, W.; Ma, J. Unveiling the role of Li+ solvation structures with commercial carbonates in the formation of solid electrolyte interphase for lithium metal batteries. Small Methods 2021, 5, 2100441. [CrossRef] [PubMed] 14. Liang, H.J.; Gu, Z.Y.; Zhao, X.X.; Guo, J.Z.; Yang, J.L.; Li, W.H.; Li, B.; Liu, Z.M.; Li, W.L.; Wu, X.L. Ether-Based Electrolyte Chemistry Towards High-Voltage and Long-Life Na-Ion Full Batteries. Angew. Chem. Int. Ed. 2021, 60, 26837–26846. [CrossRef] [PubMed] 15. Ren, X.; Chen, S.; Lee, H.; Mei, D.; Engelhard, M.H.; Burton, S.D.; Zhao, W.; Zheng, J.; Li, Q.; Ding, M.S. Localized high- concentration sulfone electrolytes for high-efficiency lithium-metal batteries. Chem 2018, 4, 1877–1892. [CrossRef] 16. Chen, S.; Zheng, J.; Mei, D.; Han, K.S.; Engelhard, M.H.; Zhao, W.; Xu, W.; Liu, J.; Zhang, J.G. High-voltage lithium-metal batteries enabled by localized high-concentration electrolytes. Adv. Mater. 2018, 30, 1706102. [CrossRef] 17. Ding, F.; Xu, W.; Chen, X.; Zhang, J.; Engelhard, M.H.; Zhang, Y.; Johnson, B.R.; Crum, J.V.; Blake, T.A.; Liu, X. Effects of carbonate solvents and lithium salts on morphology and coulombic efficiency of lithium electrode. J. Electrochem. Soc. 2013, 160, A1894. [CrossRef] 18. Wang, H.; Yu, Z.; Kong, X.; Kim, S.C.; Boyle, D.T.; Qin, J.; Bao, Z.; Cui, Y. Liquid electrolyte: The nexus of practical lithium metal batteries. Joule 2022, 6, 588–616. [CrossRef] 19. Von Aspern, N.; Röschenthaler, G.V.; Winter, M.; Cekic-Laskovic, I. Fluorine and lithium: Ideal partners for high-performance rechargeable battery electrolytes. Angew. Chem. Int. Ed. 2019, 58, 15978–16000. [CrossRef]PDF Image | First-Principles-Based Optimized Design of Fluoride Electrolytes
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