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The local environment of metal-oxide supported single-atom catalysts plays adecisive role in the surface reactivity and related catalytic properties. Thestudy of such systems is complicated by the presence of point defects on thesurface, which are often associated with the localization of excess charge inthe form of polarons. This can affect the stability, the electronicconfiguration, and the local geometry of the adsorbed adatoms. In this work,through the use of density functional theory and surface-sensitive experiments,we study the adsorption of Rh1, Pt1, and Au1 metals on the reduced TiO2(110)surface; a prototypical polaronic material. A systematic analysis of theadsorption configurations and oxidation states of the adsorbed metals revealsdifferent types of couplings between adsorbates and polarons. As confirmed byscanning tunneling microscopy measurements, the favored Pt1 and Au1 adsorptionat oxygen vacancy sites is associated with a strong electronic charge transferfrom polaronic states to adatom orbitals, which results in a reduction of theadsorbed metal. In contrast, the Rh1 adatoms interact weakly with the excesscharge, which leaves the polarons largely unaffected. Our results show that anaccurate understanding of the properties of single-atom catalysts on oxidesurfaces requires a careful account of the interplay between adatoms, vacancysites, and polarons.

Role of Polarons in Single-Atom Catalysts: Case Study of Me1 [Au1, Pt1, and Rh1] on TiO2(110)