Oxygen activation on gold nanoparticles: separating the influence of particle size, particle shape and support...

The adsorption and dissociation of molecular O(2) on extended gold surfaces, isolated gold nanoparticles of different size and shape, and small gold clusters supported on TiO(2) have been investigated by means of DFT calculations. The influence of particle size and morphology on the mode of adsorption and activation of O(2) have been analyzed separately, and it has been found that O(2) dissociation is very sensitive to the arrangement of the gold surface atoms. The control of this variable through catalyst preparation opens one way to improve the activity of gold catalysts.