期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 126, 期 39, 页码 7676-7685出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.2c03286
关键词
-
资金
- Ministry of Science and Higher Education of the Russian Federation
- [121111900148-3]
The possibility of using perchlorates of alkali and alkaline earth metals in sulfolane as electrolytes for energy storage devices was assessed. The physicochemical properties were simulated by molecular dynamics and the structure of solvate complexes were studied using quantum chemical and molecular dynamics modeling. The results suggest that these electrolytes can be used with metal negative electrodes.
To assess the possibility of using solutions of perchlorates of alkali and alkaline earth metals in sulfolane as electrolytes for electrochemical energy storage devices with metal negative electrodes, the physicochemical properties of 0.5 M solutions of Me(ClO4)n (Me = Li, Na, K, Mg, and Ca) in sulfolane were simulated by the method of molecular dynamics. The density, viscosity, conductivity, self-diffusion coefficients, and transport numbers are calculated. Satisfactory agreement between the calculated and experimentally measured properties of 0.5 M solutions of LiClO4 and NaClO4 in sulfolane suggests that the calculated values of the physicochemical properties of solutions of K, Mg, and Ca perchlorates are also close to real values. The study of the structure of solvate complexes of salts of alkali and alkaline earth metals with sulfolane by quantum chemical and molecular dynamics modeling showed that the first solvate shell of metal cations consists of sulfolane molecules. Regardless of the nature of the cation, sulfolane is coordinated to the metal cation by only one oxygen atom. Based on the analysis of the calculated values of the physicochemical properties of solutions of metal perchlorates in sulfolane, it can be concluded that they can be used as electrolyte systems of electrochemical energy storage devices with negative electrodes made of alkali and alkaline earth metals.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据