Abstract
Lithium/sulfur (Li/S) cells that offer an ultrahigh theoretical specific energy of 2600 Wh/kg are considered one of the most promising next-generation rechargeable battery systems for the electrification of transportation. However, the commercialization of Li/S cells remains challenging, despite the recent advancements in materials development for sulfur electrodes and electrolytes, due to several critical issues such as the insufficient obtainable specific energy and relatively poor cyclability. This review aims to introduce electrode manufacturing and modeling methodologies and the current issues to be overcome. The obtainable specific energy values of Li/S pouch cells are calculated with respect to various parameters (e.g., sulfur mass loading, sulfur content, sulfur utilization, electrolyte-volume-to-sulfur-weight ratio, and electrode porosity) to demonstrate the design requirements for achieving a high specific energy of >300 Wh/kg. Finally, the prospects for rational modeling and manufacturing strategies are discussed, to establish a new design standard for Li/S batteries.
Highlights
Climate change has become a key consideration of governments around the globe [1]as the frequency and severity of natural disasters continue to increase [2]
According to the design calculation results, an E/S ratio of
The rational design of cell configurations can be supported by predictive modeling efforts that offer insights into the advancement and the failure mechanisms of Li/S cells, accelerating practical Li/S cell development
Summary
Climate change has become a key consideration of governments around the globe [1]. as the frequency and severity of natural disasters continue to increase [2]. The low conductivity results in sluggish reaction kinetics in the lower discharge plateau region This is the cause of incomplete electrochemical utilization of sulfur, reducing the cell capacity [27]. DFT models have characterized the binding and free energies of various electrocatalysts, including transition metal single-atom electrocatalysts (Fe, Mn, Ru, Zn, Co, Cu, V, Ag) [77], nanoparticles (NiSe2, NiCo2) [78], and nitrides (VN, TiN, Fe2N, CoN4) [68,69] These catalysts lower the overpotential and Li2S energy barrier, which in turn accelerates the reaction kinetics and improves sulfur utilization, rate capability, and cycle life [75]. DFT and AIMD have been used to discover a layer-by-layer reaction pattern during lithiation and delithiation [63] and to explain the impact of electrolyte chemistry on precipitation and electrocatalytic transformation of Li-PS in electrolytes [64]
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