Issue 15, 2022

Understanding the interactions between lithium polysulfides and anchoring materials in advanced lithium–sulfur batteries using density functional theory

Abstract

Lithium–sulfur batteries (LSBs) are promising energy storage devices because of their high theoretical capacity and energy density. However, the “shuttle” effect in lithium polysulfides (LiPSs) is an unresolved issue that can hinder their practical commercial application. Research on LSBs has focused on finding appropriate materials that suppress this effect by efficiently anchoring the LiPSs intermediates. Quantum chemical computations are a useful tool for understanding the mechanistic details of chemical interaction involving LiPSs, and they can also offer strategies for the rational design of LiPSs anchoring materials. In this perspective, we highlight computational and theoretical work performed on this topic. This includes elucidating and characterizing the adsorption mechanisms, and the dominant types of interactions, and summarizing the binding energies of LiPSs on anchoring materials. We also give examples and discuss the potential of descriptors and machine learning approaches to predict the adsorption strength and reactivity of materials. We believe that both approaches will become indispensable in modelling future LSBs.

Graphical abstract: Understanding the interactions between lithium polysulfides and anchoring materials in advanced lithium–sulfur batteries using density functional theory

Article information

Article type
Perspective
Submitted
14 dec 2021
Accepted
24 mar 2022
First published
24 mar 2022

Phys. Chem. Chem. Phys., 2022,24, 8604-8623

Understanding the interactions between lithium polysulfides and anchoring materials in advanced lithium–sulfur batteries using density functional theory

T. Maihom, J. Sittiwong, M. Probst and J. Limtrakul, Phys. Chem. Chem. Phys., 2022, 24, 8604 DOI: 10.1039/D1CP05715D

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