Theoretical study on the structure and properties of five-membered cyclic carbonate-based electrolytes
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.
NETL
NSTL
万方数据
