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Correlating the Solvating Power of Solvents with the Strength of Ion-Dipole Interaction in Electrolytes of Lithium-ion Batteries |
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| Authors: | Kean Chen Xiaohui Shen Laibing Luo Hui Chen Ruoyu Cao Prof. Xiangming Feng Prof. Weihua Chen Prof. Yongjin Fang Prof. Yuliang Cao |
| Affiliation: | 1. College of Chemistry and Molecular Sciences, Hubei Key Laboratory of Electrochemical Power Sources, Wuhan University, Wuhan, 430072 China Contribution: Data curation (lead), Formal analysis (lead), Writing - original draft (lead);2. College of Chemistry and Molecular Sciences, Hubei Key Laboratory of Electrochemical Power Sources, Wuhan University, Wuhan, 430072 China Contribution: Formal analysis (lead), Methodology (lead), Validation (lead);3. College of Chemistry and Molecular Sciences, Hubei Key Laboratory of Electrochemical Power Sources, Wuhan University, Wuhan, 430072 China Contribution: Formal analysis (equal), Investigation (equal), Methodology (equal);4. College of Chemistry and Molecular Sciences, Hubei Key Laboratory of Electrochemical Power Sources, Wuhan University, Wuhan, 430072 China Contribution: Data curation (equal), Formal analysis (equal), Methodology (equal);5. College of Chemistry and Molecular Engineering, Zhengzhou University, Zhengzhou, 450001 China Contribution: Investigation (equal), Methodology (equal);6. College of Chemistry and Molecular Engineering, Zhengzhou University, Zhengzhou, 450001 China Contribution: Investigation (equal), Methodology (equal), Resources (equal);7. College of Chemistry and Molecular Engineering, Zhengzhou University, Zhengzhou, 450001 China Contribution: Investigation (equal), Resources (equal), Validation (equal);8. College of Chemistry and Molecular Sciences, Hubei Key Laboratory of Electrochemical Power Sources, Wuhan University, Wuhan, 430072 China |
| Abstract: | The solvation structure of Li+ plays a significant role in determining the physicochemical properties of electrolytes. However, to date, there is still no clear definition of the solvating power of different electrolyte solvents, and even the solvents that preferentially participate in the solvation structure remain controversial. In this study, we comprehensively discuss the solvating power and solvation process of Li+ ions using both experimental characterizations and theoretical calculations. Our findings reveal that the solvating power is dependent on the strength of the Li+-solvent (ion-dipole) interaction. Additionally, we uncover that the anions tend to enter the solvation sheath in most electrolyte systems through Li+-anion (ion-ion) interaction, which is weakened by the shielding effect of solvents. The competition between the Li+-solvent and Li+-anion interactions ultimately determines the final solvation structures. This insight into the fundamental understanding of the solvation structure of Li+ provides inspiration for the design of multifunctional mixed-solvent electrolytes for advanced batteries. |
| Keywords: | DFT Calculations Electrolytes Lithium-Ion Batteries Solvating Power Solvation Structure |