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MM: Fachverband Metall- und Materialphysik

MM 25: Interface Controlled Properties, Nanomaterials, and Microstructure Design I

MM 25.5: Vortrag

Mittwoch, 11. März 2026, 16:45–17:00, SCH/A215

Theory Unravels Electro-Ionic Metal-Support Interactions at Supported Electrocatalyst Nanoparticles — •Yufan Zhang, Tobias Binninger, Jun Huang, and Michael Eikerling — Theory and Computation of Energy Materials, Institute of Energy Technologies, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany

Electrochemical energy conversion requires electrocatalysts to accelerate reactions. Most theoretical studies used idealized planar electrodes, whereas real catalysts typically consist of supported nanoparticles (NPs) with heterogeneous compositions and structures that lead to unique electronic and ionic properties.

In this talk, I will present results from our recently published paper [1]. Using density-potential functional theory, we calculate the contact electrification of a Ag NP and a Au support. While traditional view believes that electron redistribution is confined to the NP-support contact interface, we reveal that it also occurs at the NP's external surface, directly influencing the catalytically active sites. The electron redistribution generates an electric field in electrolyte surrounding the supported NP, which further leads to ion separation. The support-induced charge perturbations at the NP's external surface can be no longer described by the classical concept of the potential of zero charge for planar electrode. To address this, we define a global and two local characteristic potentials. It is demonstrated that the electronic and ionic effects are strongly coupled at supported NPs, and are therefore best described as electro-ionic metal-support interactions (EIMSI).

[1] Y. Zhang, et al., Phys. Rev. Lett. 134, 066201 (2025).

Keywords: Contact electrification; Supported metal nanoparticles; Metal-support interactions; Electron transfer; Potential of zero charge