Berlin 2024 – scientific programme

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O: Fachverband Oberflächenphysik

O 16: Surface Dynamics & Electron-Driven Processes

O 16.3: Talk

Monday, March 18, 2024, 15:30–15:45, MA 141

Copper Surface Electro-Oxidation via Large-Scale Atomistic Simulations — •Felix Riccius, Nicolas Bergmann, Simon Wengert, Nicolas G. Hörmann, Hendrik H. Heenen, and Karsten Reuter — Fritz-Haber-Institut der MPG, Berlin

Copper (Cu) is a versatile electrocatalyst material. However, the catalytically active metal phase is susceptible to oxidation either during electrode preparation or within the reaction environment. The degree of oxidation and the concomitant structural and morphological transformations are presently still largely unclear, let alone how these changes affect the electrocatalytic performance. With the formed surface structures certainly far from ideal, determining atomistic structural models requires an efficient sampling in vast configurational spaces. We address this challenge by capturing predictive-quality density-functional theory calculations using a MACE machine learning interatomic potential. Enabled by the resulting fast energetics, parallel tempering is employed to sample a large surface phase space of Cu surface structures at increasing degree of oxidation. Combining the resulting data within ab initio thermodynamics we arrive at surface phase diagrams that point to amorphous Cu(I)O-like sites as a key to understand the reactivity and stability changes.

Keywords: oxide formation; electrocatalysis; MLIPs; ab initio thermodynamics