Assessing the long-term reactivity of solid polymer electrolytes at the negative electrode-electrolyte interface using first-principle calculations.

Ashish Raj, Jean-François Gohy, Annick Hubin, Frank De Proft

Onderzoeksoutput: Meeting abstract (Journal)

Samenvatting

Designing compatible electrode-electrolyte interfaces is critical in order to achieve a high and consistent performance and lifespan in next-generation rechargeable lithium batteries. In the study of nanoscopic interfaces, ab-initio molecular dynamics (AIMD) simulations allow for a highly accurate description of interface dynamics and reactions. However, due to the high computational cost, simulations are limited in the size and time domains and therefore merit the need for a new interpretational approach which can deduce the long-term reactivity from such short yet highly accurate simulations. In this work we introduce a new way to assess this reactivity by performing a total trajectory analysis on the bond length variation for key solid polymer electrolyte functional groups and illustrate the influence of electrode material types and environmental factors such as the temperature and electric field strength on the reactivity.
Originele taal-2English
TijdschriftInternational Society of Electrochemistry
StatusPublished - 19 jun 2022

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