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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 17: Poster I
CPP 17.35: Poster
Montag, 9. März 2026, 19:00–21:00, P5
Modeling Electron Transfer at Electrode-Electrolyte Interfaces — •Joshua Krieger1,2,3, Johannes Tölle4,5,3, Diddo Diddens2,6, and Andreas Heuer2,6 — 1International Graduate School BACCARA, University of Münster, 48149 Münster, Germany — 2Institute for Physical Chemistry, University of Münster, Münster, Germany, 48149 Münster, Germany — 3Center for Multiscale Theory and Computation (CMTC), University of Münster, 48149 Münster, Germany — 4Department of Chemistry, University of Hamburg, 22761 Hamburg, Germany — 5The Hamburg Centre for Ultrafast Imaging (CUI), 22761 Hamburg, Germany — 6Helmholtz Institute Münster - Forschungszentrum Jülich GmbH (IEK 12), 48149 Münster, Germany
The solid electrolyte interphase (SEI) is an important component in rechargeable battery performance and lifetime, but the complex mechanisms behind its formation are still not yet fully understood. Accurate electron-transfer (ET) rates are important for simulating SEI growth, e.g. using reactive molecular dynamics simulations that require electrolyte reduction rates. To obtain the ET rates, we investigate a simplified Anderson impurity-type model designed to describe non-equilibrium electron transfer between an electrode and the redox-active species under an applied potential. This framework enables systematic exploration of how molecular distance, electronic coupling, as well as solvent interactions and reorganization effects influence electron-transfer dynamics. The resulting insights provide a foundation for constructing more reliable, physics-based rate expressions that can be integrated into large-scale SEI formation simulations.
Keywords: Electron Transfer; Solid Electrolyte Interphase; Theoretical Modeling