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O: Fachverband Oberflächenphysik

O 65: Solid-liquid interfaces: Reactions and electrochemistry II

O 65.3: Vortrag

Mittwoch, 11. März 2026, 15:30–15:45, TRE/PHYS

rationalizing capacitance differences across metal/water interfaces within a unified quantum electric double layer model — •Lang Li, Nicolas Hörmann, and Karsten Reuter — Fritz-Haber-Institut der MPG, Berlin

Electrochemical routes to hydrogen and synthetic fuels promise sustainable energy storage, yet their advancement is limited by an incomplete microscopic picture of the electric double layer (EDL) that governs electrode behavior. Using extensive density-functional theory-based ab initio molecular dynamics simulations, we examine a series of noble-metal surfaces and capture the experimental capacitance trend Pt(111) > Cu(111) > Ag(111) ≈ Au(111). Subsequent data analysis rationalizes this trend within a unified EDL picture that rests upon a universal four-state interfacial water structure and material-dependent electron spillover [1]. We probe the generality of this understanding by performing alloy- or strain-mimicking "cross-geometry" simulations at interchanged lattice constants, and obtain capacitance variations in full accordance with the model predictions. This suggests applicability of the model for the rational design of next-generation electrode materials.

[1] L. Li, T. Eggert, K. Reuter, N. Hörmann, J. Am. Chem. Soc., 147, 22778 (2025).

Keywords: electric double layer; metal-water interactions; double layer capacitance; electron spillover; DFT - ab initio molecular dynamics simulations