五元环碳酸酯基电解质结构和性质的理论研究
Theoretical study on the structure and properties of five-membered cyclic carbonate-based electrolytes
熊文韬 1林颖 1潘秀梅1
作者信息
- 1. 东北师范大学化学学院,吉林长春 130024
- 折叠
摘要
采用密度泛函理论研究了聚合物/Li+模型和聚合物/锂盐模型下含有五元环碳酸酯基的聚碳酸乙烯亚乙酯(PVEC)和聚碳酸亚乙烯酯(PVCA)基电解质中的复合物结构和性质,比较了 2种电解质的氧化电位,并阐明 了其氧化电位差异的原因.计算结果表明,与PVCA/LiDFOB电解质相比,PVEC/LiTFSI电解质具有更多的自由离子结构和多样化的配位结构.这为其具有较高的离子电导率和较低的阳离子迁移数提供了合理的理论解释.与PVCA/LiDFOB电解质相比,PVEC/LiTFSI电解质较低的氧化电位归因于其氧化过程中发生的质子转移.
Abstract
Density functional theory is used to investigate the complexes structures and properties of poly(vinyl ethylene carbonate)(PVEC/LiTFSI)and poly(vinylene carbonate)(PVCA/LiDFOB)electrolytes containing five-membered ring carbonate groups under the polymer/Li+model and the polymer/lithium salt model.In addition,the calculated and experimental values of the oxidation potentials of the two elec-trolytes were compared,and the reasons for the differences in the oxidation potentials of the two electro-lytes are elucidated.The calculation results show that the PVEC/LiTFSI has more free ion structures and diverse coordination structures compared to PVCA/LiDFOB electrolyte.This provides a reasonable theo-retical explanation for its higher ionic conductivity and lower cation mobility number.The PVEC/LiTFSI electrolyte has a lower oxidation potential compared to the PVCA/LiDFOB electrolyte,which is attributed to the proton transfer that occurs during its oxidation.
关键词
固态聚合物电解质/密度泛函理论/配位结构/氧化还原性质Key words
solid polymer electrolyte/density functional theory/coordination structure/redox property引用本文复制引用
出版年
2024
NETL
NSTL
万方数据