How regiochemistry influences aggregation behavior and charge transport in conjugated organosulfur polymer cathodes for lithium-sulfur batteries
Abstract: For lithium–sulfur (Li–S) batteries to become competitive, they require high stability and energy density. Organosulfur polymer-based cathodes have recently shown promising performance due to their ability to overcome common limitations of Li–S batteries, such as the insulating nature of sulfur. In this study, we use a multiscale modeling approach to explore the influence of the regiochemistry of a conjugated poly(4-(thiophene-3-yl)benzenethiol) (PTBT) polymer on its aggregation behavior and charge transport. Classical molecular dynamics simulations of the self-assembly of polymer chains with different regioregularity show that a head-to-tail/head-to-tail regularity can form a well-ordered crystalline phase of planar chains allowing for fast charge transport. Our X-ray diffraction measurements, in conjunction with our predicted crystal structure, confirm the presence of crystalline phases in the electropolymerized PTBT polymer. We quantitatively describe the charge transport in the crystalline phase in a band-like regime. Our results give detailed insights into the interplay between microstructural and electrical properties of conjugated polymer cathode materials, highlighting the effect of polymer chain regioregularity on its charge transport properties
- Standort
-
Deutsche Nationalbibliothek Frankfurt am Main
- Umfang
-
Online-Ressource
- Sprache
-
Englisch
- Anmerkungen
-
ACS nano. - 17, 8 (2023) , 7889-7900, ISSN: 1936-086X
- Ereignis
-
Veröffentlichung
- (wo)
-
Freiburg
- (wer)
-
Universität
- (wann)
-
2024
- Urheber
-
Schütze, Yannik
Gayen, Diptesh
Pałczynski, Karol
de Oliveira Silva, Ranielle
Lu, Yan
Tovar, Michael
Partovi-Azar, Pouya
Bande, Annika
Dzubiella, Joachim
- DOI
-
10.1021/acsnano.3c01523
- URN
-
urn:nbn:de:bsz:25-freidok-2538410
- Rechteinformation
-
Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Letzte Aktualisierung
-
25.03.2025, 13:52 MEZ
Datenpartner
Deutsche Nationalbibliothek. Bei Fragen zum Objekt wenden Sie sich bitte an den Datenpartner.
Beteiligte
- Schütze, Yannik
- Gayen, Diptesh
- Pałczynski, Karol
- de Oliveira Silva, Ranielle
- Lu, Yan
- Tovar, Michael
- Partovi-Azar, Pouya
- Bande, Annika
- Dzubiella, Joachim
- Universität
Entstanden
- 2024
Ähnliche Objekte (12)
Carbon onion-sulfur hybrid cathodes for lithium-sulfur batteries
High capacity vertical aligned carbon nanotube/sulfur composite cathodes for lithium–sulfur batteries
Electrochemical investigations of sulfur‐decorated organic materials as cathodes for alkali batteries
Multiscale Study of a Conjugated Polymer as an Organic Sulfur Host Cathode for Lithium-sulfur Batteries
Novel functional cathodes for high energy lithium-sulfur accumulators
Sustainable high-voltage cathodes for lithium-ion batteries
Constructing binder- and carbon additive-free organosulfur cathodes based on conducting thiol-polymers through electropolymerization for lithium-sulfur batteries
Aging mechanisms in lithium-ion batteries with oxidic cathodes
Electrospun fibres as efficient cathodes for metal-air batteries
Rechargeable magnesium ion batteries based on nanostructured tungsten disulfide cathodes
Matthias Künzel: Sustainable High-Voltage Cathodes for Lithium-Ion Batteries
Discharge and Charge Mechanisms of Sulfur Electrodes in Lithium-Sulfur Batteries
Carbon onion-sulfur hybrid cathodes for lithium-sulfur batteries
High capacity vertical aligned carbon nanotube/sulfur composite cathodes for lithium–sulfur batteries
Electrochemical investigations of sulfur‐decorated organic materials as cathodes for alkali batteries
Multiscale Study of a Conjugated Polymer as an Organic Sulfur Host Cathode for Lithium-sulfur Batteries
Novel functional cathodes for high energy lithium-sulfur accumulators
Sustainable high-voltage cathodes for lithium-ion batteries
Constructing binder- and carbon additive-free organosulfur cathodes based on conducting thiol-polymers through electropolymerization for lithium-sulfur batteries
Aging mechanisms in lithium-ion batteries with oxidic cathodes
Electrospun fibres as efficient cathodes for metal-air batteries
Rechargeable magnesium ion batteries based on nanostructured tungsten disulfide cathodes
Matthias Künzel: Sustainable High-Voltage Cathodes for Lithium-Ion Batteries
Discharge and Charge Mechanisms of Sulfur Electrodes in Lithium-Sulfur Batteries
Carbon onion-sulfur hybrid cathodes for lithium-sulfur batteries
High capacity vertical aligned carbon nanotube/sulfur composite cathodes for lithium–sulfur batteries
Electrochemical investigations of sulfur‐decorated organic materials as cathodes for alkali batteries
Multiscale Study of a Conjugated Polymer as an Organic Sulfur Host Cathode for Lithium-sulfur Batteries
Novel functional cathodes for high energy lithium-sulfur accumulators
Sustainable high-voltage cathodes for lithium-ion batteries
Constructing binder- and carbon additive-free organosulfur cathodes based on conducting thiol-polymers through electropolymerization for lithium-sulfur batteries
Aging mechanisms in lithium-ion batteries with oxidic cathodes
Electrospun fibres as efficient cathodes for metal-air batteries
Rechargeable magnesium ion batteries based on nanostructured tungsten disulfide cathodes
Matthias Künzel: Sustainable High-Voltage Cathodes for Lithium-Ion Batteries