Regensburg 2022 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 12: Poster 1
CPP 12.26: Poster
Monday, September 5, 2022, 18:00–20:00, P1
Combined first-principles statistical mechanics approach to sulfur structure in organic cathode hosts for polymer based lithium-sulfur (Li-S) batteries — •Yannik Schütze1,2, Ranielle Oliveira de Silva1,3, Jiaoyi Ning1, Jörg Rappich1, Yan Lu1,3, Victor G. Ruiz1, Annika Bande3, and Joachim Dzubiella1,4 — 1Helmholtz-Zentrum Berlin für Energie und Materialien GmbH, Germany — 2Freie Universität Berlin, Germany — 3Universität Potsdam, Germany — 4Albert-Ludwigs-Universität Freiburg, Germany
Polymer-based batteries that utilize organic electrode materials are considered viable candidates to overcome the common drawbacks of lithium-sulfur (Li-S) batteries. A promising cathode can be developed using a conductive, flexible, and free-standing polymer, poly(4-thiophen-3-yl)benzenethiol) (PTBT), as the sulfur host material. Here, we present a combination of electronic structure theory and statistical mechanics to characterize the structure of the initial state of the charged cathode on an atomic level. We perform a stability analysis of differently sulfurized TBT dimers as the basic polymer unit calculated within density-functional theory (DFT) and combine this with a statistical binding model for the binding probability distributions of the vulcanization process. This multi-scale approach allows us to bridge the gap between the local description of the covalent bonding process and the derivation of the macroscopic properties of the cathode.