Issue 26, 2024

Rational electrolyte design for Li-metal batteries operated under extreme conditions: a combined DFT, COSMO-RS, and machine learning study

Abstract

Developing electrolytes for Li-metal batteries capable of operating under extreme conditions is a significant challenge and is often hindered by the absence of systematic solvent screening studies. In this study, 190 binary mixtures comprising 20 solvents were assessed by calculating the density functional theory (DFT) and conductor-like screening model for realistic solvents (COSMO-RS) to identify electrolytes with a wide liquid temperature range and high LiTFSI solubility. Tetramethylene sulfone (TMS) has emerged as a promising candidate because of its high boiling point and low enthalpy of fusion, which increase the bubble point and reduce the eutectic temperature in mixtures. Utilizing a machine learning model with seven σ-descriptors, Li- and TFSI-ion binding energies were accurately predicted. These binding energies were primarily influenced by strong electrostatic and van der Waals interactions. This integrated approach highlights the effectiveness of the combined DFT, COSMO-RS, and machine learning techniques for guiding electrolyte design.

Graphical abstract: Rational electrolyte design for Li-metal batteries operated under extreme conditions: a combined DFT, COSMO-RS, and machine learning study

Supplementary files

Article information

Article type
Paper
Submitted
01 máj 2024
Accepted
28 máj 2024
First published
29 máj 2024

J. Mater. Chem. A, 2024,12, 15792-15802

Rational electrolyte design for Li-metal batteries operated under extreme conditions: a combined DFT, COSMO-RS, and machine learning study

L. Wu, Y. Zhan, Z. Li, P. Chen, B. J. Hwang and J. Jiang, J. Mater. Chem. A, 2024, 12, 15792 DOI: 10.1039/D4TA03026E

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements