Regensburg 2022 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 10: Focus Session: Single Atom Catalysis 2
O 10.6: Vortrag
Montag, 5. September 2022, 16:45–17:00, H4
Atomic-Level Studies of C2H4 on Clean and Rh1 Single-Atom Decorated Fe3O4(001) — •Panukorn Sombut1, Lena Puntscher1, Chunlei Wang1, Manuel Ulreich1, Jiri Pavelec1, Ali Rafsanjani-Abassi1, Matthias Meier2, Ulrike Diebold1, Cesare Franchini2,3, Michael Schmid1, and Gareth S. Parkinson1 — 1Institute of Applied Physics, TU Wien, Austria — 2Faculty of Physics, Center for Computational Materials Science, University of Vienna, Austria — 3Alma Mater Studiorum, Università di Bologna, Bologna, Italy
The local binding environment of metal-oxide supported single-atom catalysts (SACs) determines how reactants adsorb and therefore plays a decisive role in catalysis. Here, we study how Fe3O4(001)-supported Rh1 adatoms interact with ethylene (C2H4) using DFT, combined with experimental surface science techniques (TPD, XPS, and STM). We show that C2H4 physisorbs on the clean Fe3O4(001). We also identify and model different molecule orderings at different coverages that agree nicely with STM images and TPD data. Then, we study C2H4 adsorption at 2- and 5-fold coordinated Rh sites at the Fe3O4(001) surface, and show that the local environment has a strong effect on the adsorption properties: 2-fold Rh can adsorb two C2H4 molecules, while 5-fold Rh can only host a single C2H4 molecule. Finally, we investigate coadsorption of C2H4 with CO, a vital step towards enabling the hydroformylation reaction, and show that this is feasible only at 2-fold coordinated Rh sites.