Interface-driven and Functionality-oriented Additive Stabilization Design for Ester-based LiPF<sub>6</sub> Electrolytes

Xiu-Ping Gao; Ben Su; Si-Da Huo; Lei Chai; Wen-Dong Xue

doi:10.1007/s10118-026-3739-x

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Interface-driven and Functionality-oriented Additive Stabilization Design for Ester-based LiPF₆ Electrolytes

REVIEW | Updated：2026-09-23

- Interface-driven and Functionality-oriented Additive Stabilization Design for Ester-based LiPF₆ Electrolytes
- Interface-driven and Functionality-oriented Additive Stabilization Design for Ester-based LiPF₆ Electrolytes
- Chinese Journal of Polymer Science 2026年44卷第10期页码：3253-3278
- Affiliations：
  
  University of Science and Technology Beijing, Beijing 100083, China
- Author bio：
  
  leichai@ustb.edu.cn (L.C.)
  xuewendong@ustb.edu.cn (W.D.X.)
- Funds：
  
  Lei Chai received her Ph.D. from the School of Integrated Circuits at Dalian University of Technology in 2024. She is a post-doctoral researcher at the School of Materials Science and Engineering, University of Science and Technology Beijing. Her research interests include anodes and electrolytes for lithium-ion batteries.Wen-Dong Xue is a professor at the School of Materials Science and Engineering, University of Science andTechnology, Beijing, China. He engaged in the preparation and modification of inorganic nonmetallic materi-als, including inorganic solid-state oxide/sulfide electrolytes and Si/C anode. As the principal investiga-tor, his research projects are funded by National Natural Science Foundation of China, the Ministry of Science andTechnology of China and domestic/foreign companies.The authors declare no interest conflict.
- DOI：10.1007/s10118-026-3739-x
  中图分类号：
- 收稿：2026-01-18，
  
  录用：2026-05-06，
  
  网络首发：2026-08-22，
  
  纸质出版：2026-10-05
- Accepted：
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Gao, X. P.; Su, B.; Huo, S. D.; Chai, L.; Xue, W. D. Interface-driven and functionality-oriented additive stabilization design for ester-based LiPF₆ electrolytes. Chinese J. Polym. Sci. 2026, 44, 3253–3278 DOI: 10.1007/s10118-026-3739-x.

Xiu-Ping Gao, Ben Su, Si-Da Huo, et al. Interface-driven and Functionality-oriented Additive Stabilization Design for Ester-based LiPF₆ Electrolytes[J]. Chinese Journal of Polymer Science, 2026, 44(10): 3253-3278. DOI: 10.1007/s10118-026-3739-x.
Gao, X. P.; Su, B.; Huo, S. D.; Chai, L.; Xue, W. D. Interface-driven and functionality-oriented additive stabilization design for ester-based LiPF₆ electrolytes. Chinese J. Polym. Sci. 2026, 44, 3253–3278 DOI: 10.1007/s10118-026-3739-x. DOI：

Xiu-Ping Gao, Ben Su, Si-Da Huo, et al. Interface-driven and Functionality-oriented Additive Stabilization Design for Ester-based LiPF₆ Electrolytes[J]. Chinese Journal of Polymer Science, 2026, 44(10): 3253-3278. DOI: 10.1007/s10118-026-3739-x. DOI：

摘要

From macroscopic electrolyte failure to microscopic identification of HF/PF

-triggered degradation

mechanism-oriented and DFT-guided multifunctional additive design enables safer and longer-lasting lithium-ion battery electrolytes.

Abstract

Lithium-ion battery liquid electrolytes serve as the "blood" of the battery

undertaking the critical mission of transporting lithium ions between the cathode and anode. Consequently

the market demand for performance continues to escalate. However

lithium-ion batteries still face substantial challenges in terms of specific energy

safety

and cycle life

with the degradation of ester-based electrolytes being particularly prominent. Therefore

research on multifunctional electrolyte additives has become a focal area

offering promising avenues for effectively addressing these challenges. This study systematically analyzed the degradation mechanisms of ester-based lithium hexafluorophosphate (LiPF

) electrolytes

emphasizing the pivotal role of the inevitably generated hydrogen fluoride and phosphorus pentafluoride (HF and PF

) in electrolyte breakdown. This elucidates the crucial contribution of mechanism-oriented functional groups in stabilizing electrolytes

scavenging HF/PF

modulating solvation structures

and engineering robust solid electrolyte inte

rphase (SEI) and cathode electrolyte interphase (CEI). Furthermore

we developed a high-throughput computational workflow utilizing Gaussian 09

Multiwfn

and VMD to rationally design multifunctional additives through synergistic integration of functional groups and density functional theory (DFT)-guided screening. This approach evaluates HF/PF

binding energies

frontier orbital energies (HOMO/LUMO) levels (redox activity)

chemical hardness

and electrostatic potential interactions. Unlike previous reviews that primarily rely on empirical data summaries

this work innovatively bridges the gap between macroscale electrolyte failure behaviors and the microscale rational design of additives. By establishing a unified framework from HF/PF

evolution to DFT-driven multi-functional molecular engineering

our study provides a predictive and systematic design guideline to minimize experimental trial and error

thereby accelerating the development of wide-temperature

high-voltage electrolytes with enhanced cycle life and safety.

关键词

Keywords

references

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Interface-driven and Functionality-oriented Additive Stabilization Design for Ester-based LiPF6 Electrolytes

Interface-driven and Functionality-oriented Additive Stabilization Design for Ester-based LiPF6 Electrolytes

DOI：10.1007/s10118-026-3739-x

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Interface-driven and Functionality-oriented Additive Stabilization Design for Ester-based LiPF₆ Electrolytes

Interface-driven and Functionality-oriented Additive Stabilization Design for Ester-based LiPF₆ Electrolytes