SurfaceScience21 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 94: Poster Session VII: Poster to Mini-Symposium: Electrified solid-liquid interfaces II
O 94.7: Poster
Donnerstag, 4. März 2021, 10:30–12:30, P
Implicit solvation limitations and beyond for potential-dependent electrochemical interfaces modelling — •Arthur Hagopian1,2 and Jean-Sébastien Filhol1,2 — 1ICGM, University of Montpellier, CNRS, ENSCM, Montpellier, France — 2RS2E French network on Electrochemical Energy Storage, FR5439, Amiens, France
In recent years, processes at solid/liquid interfaces have attracted considerable attention due to their major role in scientific and engineering applications. In the battery domain, solid/liquid interfaces are critical for the development of high energy density batteries such as lithium-metal batteries (LMB), which are the current missing key to a large-scale vehicle electrification and renewable energy generation. In LMB, the interface of interest corresponds to the interface between a lithium metal anode and an organic electrolyte, where in this particular case, the solid electrolyte interphase (SEI) layer is formed between the solid and liquid phases. Despite decades of research, our knowledge on the atomistic structure and chemical evolution of the SEI is still rather limited. In this work, we investigate the particular case of LiF, one of the most commonly found SEI phases in lithium-based batteries. A polarizable continuum model (PCM) is used to described the solvent dielectric response and a grand canonical DFT approach is used to simulate potential variation. We show that in the case of LiF, which is a highly polar surface, PCM suffers limitations due to its inability to simulate chemical reactivity. We highlight that these limitations are also found while investigating charged interfaces. We finally propose a hybrid implicit/explicit model to overcome PCM limitations.