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Mechanistic modeling of polysulfide shuttle and capacity loss in lithium-sulfur batteries

Hofmann, Andreas F. and Fronczek, David Norman and Bessler, Wolfgang (2014) Mechanistic modeling of polysulfide shuttle and capacity loss in lithium-sulfur batteries. Journal of Power Sources, 259, pp. 300-310. Elsevier. doi: 10.1016/j.jpowsour.2014.02.082. ISSN 0378-7753.

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Lithium-sulfur (Li/S) cells are promising candidates for a next generation of safe and cost-effective high energy density batteries for mobile and stationary applications. At present, most Li/S cells still suffer from relatively poor cyclability, capacity loss under moderate current densities and self-discharge. Furthermore, the underlying chemical mechanisms of the general discharge/charge behavior as well as Li/S-specific phenomena like the polysulfide shuttle are not yet fully understood. Here we present a thermodynamically consistent, fully reversible continuum model of a Li/S cell with simplified four-step electrochemistry, including a simple description of the polysulfide shuttle effect. The model is parameterized using experimental discharge curves obtained from literature and reproduces behavior at various current densities with fairly high accuracy. While being instructively simple, the presented model can still reproduce distinct macroscopic Li/S-cell features caused by the shuttle effect, e.g., seemingly infinite charging at low charge current densities, and suboptimal coulombic efficiency. The irreversible transport of active material from the cathode to the anode results in a voltage drop and capacity loss during cycling, which can also be observed experimentally.

Item URL in elib:https://elib.dlr.de/88250/
Document Type:Article
Title:Mechanistic modeling of polysulfide shuttle and capacity loss in lithium-sulfur batteries
AuthorsInstitution or Email of AuthorsAuthor's ORCID iD
Hofmann, Andreas F.andreas.hofmann (at) dlr.deUNSPECIFIED
Fronczek, David Normandavid.fronczek (at) dlr.deUNSPECIFIED
Bessler, Wolfgangwolfgang.bessler (at) hs-offenburg.deUNSPECIFIED
Journal or Publication Title:Journal of Power Sources
Refereed publication:Yes
Open Access:Yes
Gold Open Access:No
In ISI Web of Science:Yes
DOI :10.1016/j.jpowsour.2014.02.082
Page Range:pp. 300-310
Keywords:lithium sulfur battery, modeling, simulation, polysulfide shuttle effect, cyclability, coulombic effciency
HGF - Research field:Energy
HGF - Program:Efficient Energy Conversion and Use (old)
HGF - Program Themes:Fuel Cells (old)
DLR - Research area:Energy
DLR - Program:E EV - Energy process technology
DLR - Research theme (Project):E - Elektrochemische Prozesse (old)
Location: other
Institutes and Institutions:Institute of Engineering Thermodynamics > Computational Electrochemistry
Deposited By: Hofmann, Andreas Felix
Deposited On:07 Apr 2014 11:56
Last Modified:31 Jul 2019 19:45

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