Ab Initio Simulation of Raman Fingerprints of Sulfur/Carbon Copolymer Cathodes During Discharge of Li-S Batteries.

ABSTRACT: Sulfur/carbon copolymers have emerged as promising alternatives for conventional crystalline sulfur cathodes for lithium-sulfur batteries. Among these, sulfur-n-1,3-diisopropenylbenzene (S/DIB) copolymers, which present a 3D network of DIB molecules interconnected via sulfur chains, have particularly shown a good performance and, therefore, have been under intensive experimental and theoretical investigations. However, their structural complexity and flexibility have hindered a clear understanding of their structural evolution during redox reactions at an atomistic level. Here, by performing state-of-the-art ab initio molecular dynamics-based Raman spectroscopy simulations, we investigate the spectral fingerprints of S/DIB copolymers arising from local structures during consecutive reactio

SUBMITTER: Kiani R 

PROVIDER: S-EPMC11793255 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature