Tailoring surface morphology on anatase TiO supported Au nanoclusters: implications for O activation.

Strong interaction between the support surface and metal clusters activates the adsorbed molecules at the metal cluster-support interface. Using plane-wave DFT calculations, we precisely model the interface between anatase TiO and small Au nanoclusters. Our study focusses on the adsorption and activation of oxygen molecules on anatase TiO, considering the influence of oxygen vacancies and steps on the surface.