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Volume 10
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Communication

A DFT Investigation on the Origins of Solvent-Dependent Polysulfide Reduction Mechanism in Rechargeable Li-S Batteries

by
Guan-Ying Du
,
Chi-You Liu
and
Elise Y. Li
*
Department of Chemistry, National Taiwan Normal University No. 88, Section 4, Tingchow Road, Taipei 116, Taiwan
*
Author to whom correspondence should be addressed.
Catalysts 2020, 10(8), 911; https://doi.org/10.3390/catal10080911
Submission received: 14 May 2020 / Revised: 30 July 2020 / Accepted: 4 August 2020 / Published: 10 August 2020
(This article belongs to the Special Issue Catalysts for Microbial Fuel Cells)
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Abstract

The lithium-sulfur (Li-S) battery is one of the promising energy storage alternatives because of its high theoretical capacity and energy density. Factors governing the stability of polysulfide intermediates in Li-S batteries are complex and are strongly affected by the solvent used. Herein, the polysulfide reduction and the bond cleavage reactions are calculated in different solvent environments by the density functional theory (DFT) methods. We investigate the relationship between the donor numbers (DN) as well as the dielectric constants (ε) of the solvent system and the relative stability of different polysulfide intermediates. Our results show that the polysulfide reduction mechanism is dominated by its tendency to form the ion-pair with Li+ in different organic solvents.
Keywords: Li-S battery; donor number; dielectric constant; polysulfides; solvent effect; DFT Li-S battery; donor number; dielectric constant; polysulfides; solvent effect; DFT
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MDPI and ACS Style

Du, G.-Y.; Liu, C.-Y.; Li, E.Y. A DFT Investigation on the Origins of Solvent-Dependent Polysulfide Reduction Mechanism in Rechargeable Li-S Batteries. Catalysts 2020, 10, 911. https://doi.org/10.3390/catal10080911

AMA Style

Du G-Y, Liu C-Y, Li EY. A DFT Investigation on the Origins of Solvent-Dependent Polysulfide Reduction Mechanism in Rechargeable Li-S Batteries. Catalysts. 2020; 10(8):911. https://doi.org/10.3390/catal10080911

Chicago/Turabian Style

Du, Guan-Ying, Chi-You Liu, and Elise Y. Li. 2020. "A DFT Investigation on the Origins of Solvent-Dependent Polysulfide Reduction Mechanism in Rechargeable Li-S Batteries" Catalysts 10, no. 8: 911. https://doi.org/10.3390/catal10080911

APA Style

Du, G.-Y., Liu, C.-Y., & Li, E. Y. (2020). A DFT Investigation on the Origins of Solvent-Dependent Polysulfide Reduction Mechanism in Rechargeable Li-S Batteries. Catalysts, 10(8), 911. https://doi.org/10.3390/catal10080911

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