Work

Lithium Salt Screening for PEO-Based Solid Electrolytes of All Solid-State Li Ion Batteries Using Density Functional Theory

Year: 2025

Type: article

Abstract: As key components in solid-state electrolytes, lithium salts influence the electrochemical window, ionic conductivity, and ultimately the full battery’s performance. To reduce the selection time and costs while providing electric and molecular level insights into the interactions of elements and components in solid polymer electrolytes, this paper proposes a rapid screening method based on Density Functional Theory (DFT). The structure stability, electrochemical stability, and ionic conductivity of eight common inorganic and organic lithium salts were systematically investigated by analyzing five parameters: formation energy, band gap, Li+–anion dissociation energy, anion–PEO binding energy, and anion diffusion barriers along PEO chains. Through a comprehensive analysis of these parameters obtained from DFT, LiTFSI has been identified as the most suitable lithium salt. The electrolytes fabricated by LiTFSI exhibited better performance. This approach, characterized by its rapidness, efficiency, and low cost, provides a viable method for screening lithium salts in developing solid-state batteries.

Source: Crystals

DOI: 10.3390/cryst15040333

Authors: Qian Liu, Jinghua Yin, Minghua Chen, Jialong Shen, Xinhao Zhao, Yulong Liu

Institution: Harbin University of Science and Technology

Language: English

Topic: Advanced Battery Materials and Technologies

Subfield: Electrical and Electronic Engineering

Field: Engineering

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: gold

Estimated APC paid: $2,534