SKM 2023 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

O: Fachverband Oberflächenphysik

O 86: Solid-Liquid Interfaces II: Reactions and Electrochemistry I

O 86.5: Vortrag

Donnerstag, 30. März 2023, 16:15–16:30, TRE Phy

Impact of confined water on solvation and adsorption/desorption energetics of charged ions at the electrified interface — •Zhenyu Wang, Mira Todorova, and Jörg Neugebauer — Department of Computational Materials Design, Max-Planck-Institut für Eisenforschung, Max-Planck-Str.-1, D-40237, Düsseldorf, Germany

Understanding processes at electrified solid/liquid interfaces is crucial for many systems and a wide range of applications in the electrochemical industry, catalytic sciences and biological engineering. Using a prototypical model system of a single ion in water confined between two charged electrodes, we perform nanosecond-scale atomistic molecular dynamics simulations to study the dielectric behavior of chemically pure water as well as the solvation of ions in the presence of an electric field. For weak electric fields, we find that the screening charge density of water is proportional to the external electric intensity, in agreement with classical polarization theory. Probing the interface structure by the single Na+/Cl- ion we investigate the formation and evolution of the ion's solvation shell as a function of the electrode-ion distance. Comparing potential profiles from Na+/Cl- calculations for different charge states and positions, we elucidate the role of screening and solvation shell size on reorganization energies and the transmission barrier of the ions close to the interface.