Regensburg 2025 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 5: Composites and Functional Polymer Hybrids

CPP 5.1: Invited Talk

Monday, March 17, 2025, 11:30–12:00, H38

Theoretical characterization of sulfur/carbon copolymer cathodes for next-generation batteries via ab initio spectroscopy simulations — •Daniel Sebastiani and Pouya Partovi-Azar — Martin Luther University Halle-Wittenberg, Halle (Saale), Germany

The remarkable theoretical specific capacity of elemental sulfur (∼1675 mAh/g) and its abundance make lithium-sulfur (Li-S) batteries an attractive alternative to current lithium-ion technology. Nevertheless, their cycle life has so far been limited due to an irreversible capacity fade. To tackle this issue, numerous studies have focused on structural optimization of sulfur cathodes including utilization of sulfur/carbon copolymers. Among others, sulfur-n-1,3-diisopropenylbenzene (S/DIB) copolymer, a 3D network of DIB molecules interconnected via sulfur chains, has shown a promising performance as an active cathode material.

In this talk, we will present our recent works employing a quantum-chemical approach for the characterization of S/DIB copolymer cathodes through simulation of their Raman fingerprints during discharge. Theoretically predicted Raman responses, calculated at density-functional theory (DFT) level along with DFT-based ab initio molecular dynamics simulations, hint at activities at certain frequencies which can be exploited to experimentally distinguish between the underlying structures involving short or those having longer sulfur chains. These predictions are all proven plausible by experimental Raman measurements on Li-S coin cells.

Keywords: Li-S battery; Sulfur/carbon copolymer; Raman spectroscopy; Density functional theory; Ab initio molecular dynamics