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O: Fachverband Oberflächenphysik
O 31: Metal & Semiconductor substrates: Adsorption and reaction of small molecules – Poster
O 31.4: Poster
Montag, 9. März 2026, 18:00–20:00, P2
Redox Molecules on Gold Surfaces: Insights into Triboelectric Behavior through Simulations — •Zohreh Izadi1,2, Michael Moseler1,2,3, Michael Walter1,2,3, and Leonhard Mayrhofer3 — 1Cluster of Excellence livMatS @Freiburg Center for Interactive Materials and Bioinspired Technologies(FIT), University of Freiburg, Freiburg, Germany — 2Institute of Physics, University of Freiburg, Freiburg, Germany — 3Fraunhofer IWM, MikroTribologie Centrum μTC, Freiburg, Germany
Triboelectricity, the electrostatic charge generated during the contact and separation of materials, remains poorly understood at the microscopic level. Redox-active molecules on metal surfaces provide a controlled platform to probe these charge-transfer processes. We studied donor and acceptor molecules adsorbed on Au(111) and evaluated their adsorption geometries and binding energies, as well as the electronic signatures associated with interfacial charge transfer. We also considered different environments and found that humidity was a key factor facilitating charge transfer between the molecules and the surface. Our results are in very good agreement with the experimental findings from our joint study, offering insight into how redox-driven charge transfer at metal-molecule interfaces contributes to triboelectric behavior.
Reference: N. Ranjan, Z. Izadi et al., Contact Electrification via Redox-Active Molecules, Angewandte Chemie International Edition, 2025, e10031. DOI: 10.1002/anie.202510031.
Keywords: Triboelectricity; Redox molecules; Au(111); Charge transfer; DFT simulations