Berlin 2024 – scientific programme

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O: Fachverband Oberflächenphysik

O 16: Surface Dynamics & Electron-Driven Processes

O 16.4: Talk

Monday, March 18, 2024, 15:45–16:00, MA 141

Exploring dynamic catalyst restructuring with adaptive kinetic Monte Carlo: Oxidation of the Pd(100) surface — •Patricia Poths, King Chun Lai, Christoph Scheurer, Sebastian Matera, and Karsten Reuter — Fritz-Haber-Institut der MPG, Berlin

Modern operando catalyst characterization approaches have revealed that even single crystal model catalysts are not static, but adapt their surface morphology and composition in response to applied reactions conditions. One such adaption is the possible formation of surface oxides, for which the mechanism and kinetics must be regarded as largely unknown. In this talk, we take the first steps towards explicit dynamic modeling of this process employing a newly developed adaptive kinetic Monte Carlo (AKMC) approach. This technique automatically determines the complex reaction mechanism on-the-fly instead of relying on human intuition. Employing machine-learned potentials as the basis for AKMC, we investigate for the first time the explicit kinetics of surface oxide formation on the highly debated Pd(100) surface. We discuss key aspects of surface restructuring during the initial phase of oxide formation.