已入深夜,您辛苦了!由于当前在线用户较少,发布求助请尽量完整地填写文献信息,科研通机器人24小时在线,伴您度过漫漫科研夜!祝你早点完成任务,早点休息,好梦!

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.
最长约 10秒,即可获得该文献文件

科研通智能强力驱动
Strongly Powered by AbleSci AI
更新
PDF的下载单位、IP信息已删除 (2025-6-4)

科研通是完全免费的文献互助平台,具备全网最快的应助速度,最高的求助完成率。 对每一个文献求助,科研通都将尽心尽力,给求助人一个满意的交代。
实时播报
1秒前
温柔烧鹅完成签到,获得积分10
1秒前
3秒前
Thea发布了新的文献求助30
4秒前
温柔烧鹅发布了新的文献求助10
4秒前
5秒前
瘦瘦语蕊发布了新的文献求助10
5秒前
7秒前
为医消得人憔悴完成签到 ,获得积分10
7秒前
zjgjnu发布了新的文献求助10
8秒前
8秒前
9秒前
Peter发布了新的文献求助10
10秒前
瘦瘦语蕊完成签到,获得积分10
13秒前
14秒前
14秒前
Steven发布了新的文献求助10
14秒前
15秒前
哈哈完成签到,获得积分10
16秒前
共享精神应助科研通管家采纳,获得10
17秒前
17秒前
17秒前
Rondab应助科研通管家采纳,获得10
17秒前
香蕉觅云应助科研通管家采纳,获得10
17秒前
Rondab应助科研通管家采纳,获得10
17秒前
17秒前
田様应助科研通管家采纳,获得10
17秒前
dapis完成签到,获得积分10
17秒前
Rondab应助科研通管家采纳,获得10
17秒前
orixero应助科研通管家采纳,获得10
17秒前
汉堡包应助科研通管家采纳,获得10
17秒前
17秒前
SciGPT应助科研通管家采纳,获得10
17秒前
17秒前
17秒前
研友_LNM558完成签到,获得积分20
21秒前
一直向前发布了新的文献求助10
21秒前
22秒前
momo发布了新的文献求助10
24秒前
哈哈发布了新的文献求助10
26秒前
高分求助中
A new approach to the extrapolation of accelerated life test data 1000
ACSM’s Guidelines for Exercise Testing and Prescription, 12th edition 500
‘Unruly’ Children: Historical Fieldnotes and Learning Morality in a Taiwan Village (New Departures in Anthropology) 400
Indomethacinのヒトにおける経皮吸収 400
Phylogenetic study of the order Polydesmida (Myriapoda: Diplopoda) 370
基于可调谐半导体激光吸收光谱技术泄漏气体检测系统的研究 350
Robot-supported joining of reinforcement textiles with one-sided sewing heads 320
热门求助领域 (近24小时)
化学 材料科学 医学 生物 工程类 有机化学 生物化学 物理 内科学 纳米技术 计算机科学 化学工程 复合材料 遗传学 基因 物理化学 催化作用 冶金 细胞生物学 免疫学
热门帖子
关注 科研通微信公众号,转发送积分 3989857
求助须知:如何正确求助?哪些是违规求助? 3531994
关于积分的说明 11255679
捐赠科研通 3270758
什么是DOI,文献DOI怎么找? 1805053
邀请新用户注册赠送积分活动 882195
科研通“疑难数据库(出版商)”最低求助积分说明 809208