Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 13: Solid-liquid interfaces: Reactions and electrochemistry I
O 13.6: Vortrag
Montag, 9. März 2026, 16:15–16:30, TRE/PHYS
Impact of the Negative Dielectric Responses on Solvation and Adsorption at Electrified Interfaces — •Zhenyu Wang1, Mira Todorova1, Christoph Freysoldt1, Stefan Wippermann2, and Jörg Neugebauer1 — 1Department of Computational Materials Design, Max Planck Institute for Sustainable Materials, Düsseldorf, Germany — 2Department of Physics, Philipps-Universität Marburg, Marburg, Germany
Understanding processes at electrified solid-liquid interfaces is central to electrocatalysis, corrosion, and water-splitting, yet the dielectric response of interfacial water remains poorly understood. Using a capacitor geometry in which water is confined between oppositely charged electrodes, we perform several hundred nanoseconds-long molecular dynamics simulations to probe both the dielectric behaviour of neat water and the solvation of ions under bias. The simulations reveal pronounced oscillations in the screening of interfacial water, giving rise to regions in which the local dielectric constant becomes negative. This dielectric response gives rise to weakly bound adsorption states. By correlating the computed potential profiles with the evolution of Na+ and Cl− solvation shells, we demonstrate that the rate-limiting step is not related to the charge transfer barrier but originates from the reorganization of the ion solvation shell when transferring through the negative-dielectric regions. This insight bridges atomistic dielectric anomalies with macroscopic electrochemical behaviour and provides a quantitative basis to describe ion migration in the vicinity of the electrified interface.
Keywords: solvation shell; negative dielectric responses; electrified interfaces; electrochemistry; molecular dynamics simulation