Unveiling Interfacial Li-Ion Dynamics in Li

Autor: Mauricio R, Bonilla, Fabián A, García Daza, Pierre, Ranque, Frederic, Aguesse, Javier, Carrasco, Elena, Akhmatskaya
Rok vydání: 2021
Zdroj: ACS applied materialsinterfaces. 13(26)
ISSN: 1944-8252
Popis: Unlocking the full potential of solid-state electrolytes (SSEs) is key to enabling safer and more-energy dense technologies than today's Li-ion batteries. In particular, composite materials comprising a conductive, flexible polymer matrix embedding ceramic filler particles are emerging as a good strategy to provide the combination of conductivity and mechanical and chemical stability demanded from SSEs. However, the electrochemical activity of these materials strongly depends on their polymer/ceramic interfacial Li-ion dynamics at the molecular scale, whose fundamental understanding remains elusive. While this interface has been explored for nonconductive ceramic fillers, atomistic modeling of interfaces involving a potentially more promising conductive ceramic filler is still lacking. We address this shortfall by employing molecular dynamics and enhanced Monte Carlo techniques to gain unprecedented insights into the interfacial Li-ion dynamics in a composite polymer-ceramic electrolyte, which integrates polyethylene oxide plus LiN(CF
Databáze: OpenAIRE