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O: Fachverband Oberflächenphysik
O 30: Mini-Symposium: Electrified solid-liquid interfaces I
O 30.5: Talk
Tuesday, March 2, 2021, 12:15–12:30, R1
Electrochemical interfaces: applications to batteries — •Jean-sebastien Filhol1, Arthur Hagopian1, and Anja Kopac-Lautar2 — 1Institut Charles Gerhardt Montpellier/ENSCM/CNRS/Université de Montpellier — 2National Institute of Chemistry, Ljubljana, Slovenia
Electrochemical interfaces are fundamental to understand electrochemical reactions either for energy storage in devices such as Li-ion batteries. Nevertheless, these interfaces are extremely complex to model not only because of the occurring electrochemical effects, but also because of the complexity of the electrode-solvent interactions.
We will present an approach allowing the modeling of realistic electrochemical interfaces at a limited cost and demonstrate the predictive capabilities of these calculations. We will first discuss electrochemical effects on interface using implicit solvent approach in order to investigate how interfaces morphology is changed with the applied potential in particular to investigate dendritic growth Then, we will use a mixed implicit/explicit solvent approach (exemplified by Li/Ethylene carbonate (EC) and Mg/Dimethoxyéthane (DME) interfaces) that allows investigating electrochemical reactivity at a limited cost. We will show that the interfacial species can be very different from the ones of the electrolyte given some new insights the specific double layer rectivity. To rationalize this reactivity, specific tools within conceptual DFT framework were developed. This allows obtaining quantitative and predictive index of the interfacial electrochemical reactivity in order to improve the electrochemical devices development, in particular in link with batteries.