The decomposition of H 2 O 2 over the components of Au/TiO 2 catalysts

Hydrogen peroxide is an important oxidant that is increasingly being employed in selective oxidation reactions over support metal catalysts. We present a density functional theory study of the adsorption of H 2 O 2 to the components of a model Au/TiO 2 system based on Au 10 nanoclusters and the rutile TiO 2 (110) surface. We find that H 2 O 2 decomposes easily to 2OH on the metal nanoparticles while the interaction with surface hydroxyls on TiO 2 (110) gives a low barrier to a surface OOH species. This work suggests that the production of H 2 O 2 takes place at the interface between the particle and oxide and we further show how this interface region is influenced by the hydroxylation of the surface.