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：2026-08-24

- Interface-driven and Functionality-oriented Additive Stabilization Design for Ester-based LiPF₆ Electrolytes
- Chinese Journal of Polymer Science Vol. 44, Pages: 1-26(2026)
- 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：
- DOI：10.1007/s10118-026-3739-x
  CLC：
- Received：18 January 2026，
  
  Accepted：06 May 2026，
  
  Online First：22 August 2026，
  
  Published：2026-06
- 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. https://doi.org/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/OL]. Chinese Journal of Polymer Science, 2026, 441-26. 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. https://doi.org/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/OL]. Chinese Journal of Polymer Science, 2026, 441-26. DOI: 10.1007/s10118-026-3739-x. DOI：

摘要

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 interphase (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

DOI：10.1007/s10118-026-3739-x

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