Dresden 2026 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 39: Focus Session: Structure and Dynamics of Solvent at Electrochemical Interfaces I
O 39.4: Vortrag
Dienstag, 10. März 2026, 11:30–11:45, WILL/A317
Nonequilibrium density-potential functional theoretical approach of electrochemical plasmonics — •Lulu Zhang1,2, Michael Eikerling1,2, and Jun Huang1,2 — 1Forschungszentrum Juelich GmbH, Juelich, Germany — 2RWTH Aachen University, Aachen, Germany
Electrochemical plasmonics enables in-situ optical probing and modulation of electrochemical interfaces. Experiments have revealed that localized surface plasmon resonance (LSPR) in metal nanoparticle-solution systems is sensitive to surface charge, morphology, electrolyte composition and chemisorption. However, resolving nanoscale interfacial structures from the measured LSPR is rarely practiced; all existing theoretical methods fall in short of simulating the electrochemical plasmonics of nanoparticles under realistic conditions, namely, at a constant electrode potential for a particle with a diameter above 10 nm immersed in an electrolyte solution with a moderate concentration below 100 mM. We are developing a nonequilibrium density-potential functional theoretical (DPFT) approach to enable LSPR simulations under realistic conditions, considering coupled electron-ion-solvent interactions under a terahertz electromagnetic perturbation and on the mesoscale. It ensures constant-potential simulations, scalability to realistic systems, consistency for electronic effects under equilibrium and nonequilibrium, and systematic analysis under working conditions. The fundamental insights into coupled light-electron interactions at electrochemical interfaces are provided, including the extinction spectra, enhanced electric fields and perturbed electron densities.
Keywords: localized surface plasmon resonance; electrochemical interfaces; nonequilibrium DPFT; plasmonics; silver nanoparticle-solution interfaces