Exploration of TiO2 as substrates for single metal catalysts: A DFT study

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(1 0 1) and (0 0 1), followed by stability and d-band studies under the scheme of density functional theory. With respect to TiO2(1 0 1), lowly coordinated oxygen on (0 0 1) offers extremely strong capacity to fix single metals, resulting in outstanding stability and strong interfacial bonding. Consequently, (0 0 1) has been identified as an excellent substrate to load single-metal catalysts.