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Review Article

Mesoscale Physicochemical Interactions in Lithium-Sulfur Batteries: Progress and Perspective

[+] Author and Article Information
Zhixiao Liu

Energy and Transport Sciences Laboratory, Department of Mechanical Engineering, Texas A&M University, College Station, TX 77840, USA
liuzhixiao1985@tamu.edu

Aashutosh Mistry

Energy and Transport Sciences Laboratory, Department of Mechanical Engineering, Texas A&M University, College Station, TX 77840, USA
aashutoshmistry91@tamu.edu

Partha P. Mukherjee

Energy and Transport Laboratory, Department of Mechanical Engineering, Texas A&M University, College Station, TX 77840, USA
pmukherjee@tamu.edu

1Corresponding author.

ASME doi:10.1115/1.4037785 History: Received May 15, 2017; Revised August 28, 2017

Abstract

The shuttle effect and poor conductivity of the discharge products are among the primary impediments and scientific challenges for lithium-sulfur batteries. The lithium-sulfur battery is a complex energy storage system which involves multistep electrochemical reactions, insoluble polysulfides precipitation in the cathode, soluble polysulfide transport, and self-discharge caused by chemical reactions between polysulfides and Li metal anode. These phenomena happen at different length and time scales and are difficult to be entirely gauged by experimental techniques. In this paper, we reviewed the multiscale modeling studies on lithium-sulfur batteries: (1) the atomistic simulations were employed to seek alternative materials for mitigating the shuttle effect; (2) the growth kinetics of Li2S film and corresponding surface passivation were investigated by the interfacial model based on findings from atomistic simulations; (3) the nature of Li2S2, which is the only solid intermediate product, was revealed by the density functional theory simulation; and (4) macroscale models were developed to analyze the effect of reaction kinetics, sulfur loading and transport properties on the cell performance. The challenge for the multiscale modeling approach is translating the microscopic information from atomistic simulations and interfacial model into the meso-/macroscale model for accurately predicting the cell performance.

Copyright (c) 2017 by ASME
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