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O: Fachverband Oberflächenphysik
O 101: Poster Session VIII: Oxides and insulators: Adsorption and reaction of small molecules II
O 101.2: Poster
Thursday, March 4, 2021, 13:30–15:30, P
Polarons in single atom catalysts: case study of Me1=[Au1,Pt1,Rh1] on TiO2(110) — •Panukorn Sombut1, Lena Haager1, Marlene Atzmueller1, Zdenek Jakub1, Michele Reticcioli2, Matthias Meier1,2, Gareth S. Parkinson1, and Cesare Franchini2,3 — 1Institute of Applied Physics, TU Wien, Vienna, Austria — 2University of Vienna, Vienna, Austria — 3Universitá di Bologna, Bologna, Italy
Identification of the exact local environment of a single-atom catalyst (SAC) on metal oxide surfaces is crucial for understanding the reactivity as well as the catalytic properties of such systems. On TiO2(110), the stability and reactivity of adsorbed adatoms is further complicated by the presence of Oxygen vacancies and associated polaron charge, as both can affect the energetic, electronic configuration and local geometry of adsorbed adatoms. In this work the adsorption of group 9 to 11 transition metal adatoms (Rh, Pt and Au) are computationally studied by means of density functional theory (DFT, plus on-site Hubbard U), and compared with results obtained by experimental surface techniques such as scanning tunneling microscopy (STM), for Rh1, and with available literature (Au1 and Pt1). Despite the many works on this subject, it is still unclear why Au and Pt are experimentally observed to adsorb in the O vacancy, contrary to Rh. By investigating the most stable adsorption site, oxidation state and the intermingled interaction among adatoms, O vacancies and polarons our data attempt to decipher the physical and chemical origin of the observed trend and to provide a conclusive interpretation of the puzzling observation.