Lithium Salt Screening for PEO-Based Solid Electrolytes of All Solid-State Li Ion Batteries Using Density Functional Theory
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 com...
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MDPI AG
2025-03-01
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| author | Qian Liu Jinghua Yin Minghua Chen Jialong Shen Xinhao Zhao Yulong Liu |
| author_facet | Qian Liu Jinghua Yin Minghua Chen Jialong Shen Xinhao Zhao Yulong Liu |
| author_sort | Qian Liu |
| collection | DOAJ |
| description | 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<sup>+</sup>–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. |
| format | Article |
| id | doaj-art-35f16fcae5be4b149e2aeda5524ed2dc |
| institution | DOAJ |
| issn | 2073-4352 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj-art-35f16fcae5be4b149e2aeda5524ed2dc2025-08-20T03:13:54ZengMDPI AGCrystals2073-43522025-03-0115433310.3390/cryst15040333Lithium Salt Screening for PEO-Based Solid Electrolytes of All Solid-State Li Ion Batteries Using Density Functional TheoryQian Liu0Jinghua Yin1Minghua Chen2Jialong Shen3Xinhao Zhao4Yulong Liu5School of Materials Science and Chemical Engineering, Harbin University of Science and Technology, Harbin 150080, ChinaSchool of Materials Science and Chemical Engineering, Harbin University of Science and Technology, Harbin 150080, ChinaKey Laboratory of Engineering Dielectrics and Its Application Ministry of Education, School of Electrical and Electronic Engineering, Harbin University of Science and Technology, Harbin 150080, ChinaKey Laboratory of Engineering Dielectrics and Its Application Ministry of Education, School of Electrical and Electronic Engineering, Harbin University of Science and Technology, Harbin 150080, ChinaKey Laboratory of Engineering Dielectrics and Its Application Ministry of Education, School of Electrical and Electronic Engineering, Harbin University of Science and Technology, Harbin 150080, ChinaSchool of Materials Science and Chemical Engineering, Harbin University of Science and Technology, Harbin 150080, ChinaAs 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<sup>+</sup>–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.https://www.mdpi.com/2073-4352/15/4/333solid electrolytelithium salt screeningdensity functional theoryPEOLi ion battery |
| spellingShingle | Qian Liu Jinghua Yin Minghua Chen Jialong Shen Xinhao Zhao Yulong Liu Lithium Salt Screening for PEO-Based Solid Electrolytes of All Solid-State Li Ion Batteries Using Density Functional Theory Crystals solid electrolyte lithium salt screening density functional theory PEO Li ion battery |
| title | Lithium Salt Screening for PEO-Based Solid Electrolytes of All Solid-State Li Ion Batteries Using Density Functional Theory |
| title_full | Lithium Salt Screening for PEO-Based Solid Electrolytes of All Solid-State Li Ion Batteries Using Density Functional Theory |
| title_fullStr | Lithium Salt Screening for PEO-Based Solid Electrolytes of All Solid-State Li Ion Batteries Using Density Functional Theory |
| title_full_unstemmed | Lithium Salt Screening for PEO-Based Solid Electrolytes of All Solid-State Li Ion Batteries Using Density Functional Theory |
| title_short | Lithium Salt Screening for PEO-Based Solid Electrolytes of All Solid-State Li Ion Batteries Using Density Functional Theory |
| title_sort | lithium salt screening for peo based solid electrolytes of all solid state li ion batteries using density functional theory |
| topic | solid electrolyte lithium salt screening density functional theory PEO Li ion battery |
| url | https://www.mdpi.com/2073-4352/15/4/333 |
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