• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Interaction between functionalized graphene and sulfur compounds in a lithium–sulfur battery – a density functional theory investigation
【24h】

Interaction between functionalized graphene and sulfur compounds in a lithium–sulfur battery – a density functional theory investigation

机译：锂硫电池中功能化石墨烯与硫化合物之间的相互作用–密度泛函理论研究

获取原文
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Lithium–sulfur (Li–S) batteries are emerging as one of the promising candidates for next generation rechargeable batteries. However, dissolution of lithium polysulfides in the liquid electrolyte, low electrical conductivity of sulfur and large volume change during electrochemical cycling are the main technical challenges for practical applications. In this study, a systematic first-principles density functional theory calculation is adopted to understand the interactions between graphene and graphene with oxygen containing functional groups (hydroxyl, epoxy and carboxyl groups) and sulphur (S8) and long chain lithium polysulfides (Li2S8 and Li2S4). We find the adsorption is dominated by different mechanisms in sulphur and lithium polysulfides, i.e. van der Waals attraction and formation of coordinate covalent Li–O bonds. The adsorption strength is dependent on the inter-layer distance and electron rich functional groups. Through these mechanisms, sulphur and lithium polysulfides can be successfully retained in porous graphene, leading to improved conductivity and charge transfer in the cathode of Li–S batteries.
机译：锂硫（Li–S）电池正在成为下一代可充电电池的有前途的候选者之一。然而，多硫化锂在液体电解质中的溶解，硫的低电导率和电化学循环期间的大体积变化是实际应用中的主要技术挑战。本研究采用系统的第一性原理密度泛函理论计算方法来理解石墨烯和石墨烯与含氧官能团（羟基，环氧基和羧基）和硫（S 8 ）和长链多硫化锂（Li 2 S 8 和Li < sub> 2 S 4 ）。我们发现在硫和多硫化锂中的吸附机理受不同机制的控制，即范德华吸附和配位共价Li-O键的形成。吸附强度取决于层间距离和富电子官能团。通过这些机制，硫和多硫化锂可以成功地保留在多孔石墨烯中，从而改善了Li-S电池阴极的电导率和电荷转移。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号