A computational study of the ternary mixtures of NaPF₆-EC and choline glycine ionic liquid

Author(s)

Fileti, Eudes Eterno ; Voroshylova, Iuliia V. ; Cordeiro, M. Natalia D. S. ; Malaspina, Thaciana

• Document type: Journal article
• Source: Physical Chemistry Chemical Physics; v. 27, n. 4, p. 11-pg., 2024-12-26.

Abstract

This study investigates the structural and dynamic properties of ternary mixtures composed of NaPF6, ethylene carbonate (EC), and the ionic liquid choline glycine (ChGly), with a focus on their potential as electrolytes for supercapacitors. The combination of NaPF6-EC, known for its high ionic conductivity, with the biodegradable and environmentally friendly ChGly offers a promising approach to enhancing electrolyte performance. Through molecular simulations, we analyze how the inclusion of small concentrations of ChGly affects key properties such as density, cohesive energy, and ion mobility. Our findings demonstrate that the NaPF6-EC-ChGly mixture exhibits a complex network of electrostatic interactions and hydrogen bonding, with the glycine anion significantly influencing the liquid structure. In mixtures with small additions of ChGly, we observed an optimal balance of diffusion and ionic mobility. These results highlight the potential of ChGly as a green additive to conventional electrolytes, paving the way for more sustainable and high-performance energy storage devices. (AU)

• FAPESP's process: 23/12286-8 - COMPUTATIONAL STUDY OF EUTETIC SOLVENTS FOR ENERGY STORAGE
• Grantee: Thaciana Valentina Malaspina Fileti
• Support Opportunities: Regular Research Grants