Exploration of TiO2 as Substrates for Single Metal Catalysts: A DFT Study

Abstract Titanium dioxide (TiO2) is an excellent photocatalyst. This work aims to explore its application as the substrate for single-atom catalysts. Twelve transition metals (Ag, Au, Co, Cr, Cu, Fe, Nb, Ni, Mn, Pd, Pt and V) have been loaded on anatase TiO2(101) and (001), followed by stability and d-band studies under the scheme of density functional theory. With respect to TiO2(101), lowly coordinated oxygen on (001) offers extremely strong capacity to fix single metals, resulting in outstanding stability and strong interfacial bonding. Consequently, (001) has been identified as an excellent substrate to load single-metal catalysts.