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

拉曼光谱 硫黄 阴极 共聚物 从头算 碳纤维 电池(电) 化学 分子 锂(药物) 材料科学 化学物理 物理化学 有机化学 热力学 聚合物 物理 复合数 光学 复合材料 医学 功率(物理) 内分泌学
作者
Rana Kiani,Huiying Sheng,Timo Held,Oliver Löhmann,Sebastian Risse,Daniel Sebastiani,Pouya Partovi‐Azar
出处
期刊:ChemPhysChem [Wiley]
标识
DOI:10.1002/cphc.202400681
摘要

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 reactions with lithium. We discuss in detail Raman spectral changes in particular frequency ranges which are common in S/DIB copolymers having short sulfur chains and those consisting of longer ones. We also highlight those distinctive spectroscopic fingerprints specific to local S/DIB structures containing only short or long sulfur chains. This distinction could serve to help distinguish between them experimentally during discharge. Our theoretically predicted results are in a good agreement with experimental Raman measurements on coin cells at different discharge stages. This work represents, for the first time, an attempt to compute Raman fingerprints of sulfur/carbon copolymer cathodes during battery operation including quantum‐chemical and finite‐temperature effects, and provides a guideline for Raman spectral changes of arbitrary electrodes during discharge.
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