|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Advanced Materials for Energy Conversion and Storage
||Computational Design of the Nanostructure of CNT-encapsulated-S Cathodes
||Yuxiao Lin, Jeremy Ticey, Vladimir Oleshko, Chunsheng Wang, John Cumings, Yue Qi
|On-Site Speaker (Planned)
With precise design, CNT-encapsulated-S cathodes will enhance electronic conductivity, confine volume expansion, entrap polysulfide and avoid its dissolution, thus mitigating three major problems of Li-S battery. In this presentation, computational tools are integrated to design ideal CNT/S cathodes structure that can entrap polysulfide. By calculating the diffusion barrier of Li+ through opened rings in CNT, ideal rings with 16~30 surrounding carbon atoms (4~12 missing carbons) can selectively allow diffusion of Li+ ion while blocking both polysulfide and electrolyte. In addition, the oxidation process of CNT to form these open rings is also simulated and validated by experiments. The results indicate that the optimal open ring size can be achieved by controlling oxidation parameters. Our results also suggest that the open circuit voltage without electrolyte is higher than that with electrolyte. Combined with experiments, it can help to determine if the conversion reactions take place inside or outside CNT.
||Planned: Stand-alone book in which only your symposium’s papers would appear (indicate title in comments section below)