The reduction behavior of sulfurized polyacrylonitrile (SPAN) in lithium–sulfur batteries using a carbonate electrolyte: a computational study

Klostermann, S. V.; Kappler, J.; Waigum, A.; Buchmeiser, M. R.; Köhn, A.; Kästner, J.

doi:10.1039/d3cp06248a

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d3cp06248a

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The reduction behavior of sulfurized polyacrylonitrile (SPAN) in lithium–sulfur batteries using a carbonate electrolyte: a computational study

S. V. Klostermann,

J. Kappler,

A. Waigum

et al.

Abstract: Lithium-sulfur batteries (LSBs) have attracted attention due to their high theoretical energy density. This and various other advantages, such as the availability and non-toxicity of sulfur, raise interest in LSBs...

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Cited by 4 publications

References 63 publications

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Li‐Ion Storage and Diffusivity in Sulfurized Polybutadiene Containing Covalently Bound Sulfur as a Polysulfide Shuttle‐Free Cathode Material for Li−S Batteries

Muduli,

Boecker,

Prädel

et al. 2024

Batteries & Supercaps

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In this work, a new polymer has been explored as a cathode host for lithium‐sulfur (LSBs) batteries. Sulfurized polybutadiene materials were synthesized by a single‐step, scalable, and easily tailored heat treatment method. The optimized synthesis process allows for high sulfur loadings of up to 50%. Thermogravimetric analysis‐mass spectrometry (TGA‐MS) and X‐ray photoelectron spectroscopy (XPS) studies confirm that the sulfur is covalently bound to the polymeric backbone, which overcomes the otherwise common capacity‐fading polysulfide shuttle effect of lithium‐sulfur (LSBs) batteries. The absence of free elemental sulfur in the synthesized active materials allows for a stable capacity of up to 1200 mAh g‐1 at a rate of C/20. The porous polymer networks reduce the pulverization of the cathode during cycling, resulting in long‐term cycling stability of 1500 continuous galvanostatic charge/discharge (GCD) cycles. Capacity contribution studies depict that at a scan rate of 1 mV.s‐1, the sulfurized polybutadiene cathode‐based cells have 65% capacitive and 35% diffusive contribution of the total charge stored. A comprehensive study on Li‐ion storage with capacity contribution and diffusion studies of polysulfide shuttle‐free sulfurized polybutadiene cathode material for LSBs is presented.

show abstract

Li‐Ion Storage and Diffusivity in Sulfurized Polybutadiene Containing Covalently Bound Sulfur as a Polysulfide Shuttle‐Free Cathode Material for Li−S Batteries

Muduli,

Boecker,

Prädel

et al. 2024

Batteries & Supercaps

View full text Add to dashboard Cite

show abstract

Redox−Acid/Base Phase Diagrams as an Entry to Computational Redox Chemistry

Becker,

Heinze,

Sarkar

et al. 2024

ChemElectroChem

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The rapid depletion of fossil fuels and the change from conventional energy supply to so‐called sustainable and renewable energy sources have led to a renaissance of electrochemical, photochemical, and photoelectrochemical methods for chemical synthesis. While drastic experimental improvements have been realized in recent years, systematic computational studies of these types of reactions are, however, rather limited caused by a lack of suitable representations. Herein we present a generalized method to investigate and analyze a chemical system with respect to its redox‐ and acid/base‐properties based on Gibbs free‐energy differences. We represent the results in a clear manner by means of redox−acid/base phase diagrams. Motivated by computational needs, the presented method is a direct link between experimentally measurable values and Gibbs free‐energy profiles, connecting experiment and simulation. Thus, it serves as an entry to systematic computational studies of reactions, which involve a combination of electron transfers and acid/base‐chemical reaction steps, because it enables the representation of both thermodynamic and kinetic properties. The presented method is applied to four exemplary systems: Phenol, dicobaltocenium amine as a proton‐coupled electron transfer (PCET) reactant, and two porphyrin NiII catalysts for the electrocatalytic hydrogen evolution reaction (HER).

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A novel modeling approach for sulfurized polyacrylonitrile (SPAN) electrodes in Li metal batteries

Simanjuntak,

Danner,

Wang

et al. 2024

Electrochimica Acta

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The reduction behavior of sulfurized polyacrylonitrile (SPAN) in lithium–sulfur batteries using a carbonate electrolyte: a computational study

Abstract: Lithium-sulfur batteries (LSBs) have attracted attention due to their high theoretical energy density. This and various other advantages, such as the availability and non-toxicity of sulfur, raise interest in LSBs...

Cited by 4 publications

References 63 publications

Li‐Ion Storage and Diffusivity in Sulfurized Polybutadiene Containing Covalently Bound Sulfur as a Polysulfide Shuttle‐Free Cathode Material for Li−S Batteries

Li‐Ion Storage and Diffusivity in Sulfurized Polybutadiene Containing Covalently Bound Sulfur as a Polysulfide Shuttle‐Free Cathode Material for Li−S Batteries

Redox−Acid/Base Phase Diagrams as an Entry to Computational Redox Chemistry

A novel modeling approach for sulfurized polyacrylonitrile (SPAN) electrodes in Li metal batteries

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