Predicted Oxidation of CO Catalyzed by Au Nanoclusters on a Thin Defect-Free MgO Film Supported on a Mo(100) Surface

Here we show results of first-principles investigations aiming at tuning and controlling the catalytic activity of gold nanoclusters through the design of the underlying support. We show that gold clusters adsorbed on a very thin (2 layers) defect-free MgO film which is itself supported on Mo(100), may serve as model catalysts for the low-barrier oxidation of CO. The origin of the emergent activity of the nanoclusters is a dimensionality crossover of the adsorbed gold clusters, from inactive three-dimensional (3D) optimal structures on thick MgO films, to catalytically active 2D ones for sufficiently thin MgO films (less then 1nm in thickness) supported on Mo(100).