Dresden 2020 – scientific programme

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O: Fachverband Oberflächenphysik

O 102: Heterogeneous Catalysis on Metals

O 102.4: Talk

Thursday, March 19, 2020, 11:30–11:45, TRE Phy

Fluctuating nature of adsorbate layers on metal surfaces — •Sung Sakong and Axel Groß — Institut für Theoretische Chemie, Universität Ulm, 89069 Ulm, Germany

The dynamics of adlayers on surfaces is a fundamental feature influencing heterogeneous catalysis and electrocatalysis, because they determine whether adsorbed reaction partners can meet on a catalyst surface. Recently, video scanning tunneling microscopy (V-STM) experiments have addressed the O adatom dynamics in CO adlayers on a Ru(0001) surface [1] and of CO molecules on a Pt(111) electrode [2]. In spite of advances in the scan rate, the experiments are not capable of imaging all microscopic details of the adlayer dynamics due to the limited time resolution. Here, quantum chemistry can play a decisive role in elucidating the adlayer dynamics on the atomic level. We will discuss the fluctuating nature of CO adlayers on Ru(0001) and Pt(111) based on first-principles calculations and kinetic Monte Carlo simulations and demonstrate how fluctuations through a so-called door-opening mechanism can facilitate adatom diffusion on a crowded surface.

1. [1] A.-K. Henß, S. Sakong, P. K. Messer, J. Wiechers, R. Schuster, D. C. Lamb, A. Groß, and J. Wintterlin, Science 363, 715-718 (2019).
2. [2] J. Wei, R. Amirbeigiarab, Y.-X. Chen, S. Sakong, A. Groß, and O. Magnussen, submitted.