Abstract
Statistical mechanics and transition-state theory have been used to investigate the diffusion kinetics of gold and copper atoms on pristine and various reduced surfaces of rutile TiO2 (110). A DFT+U approach has been employed to calculate potential energy maps and to evaluate the required diffusion activation barriers. The role of the support reducibility has been examined on the adsorption properties (optimal structures, energetics, and spin polarization) and diffusion kinetics, especially for the reduced support presenting a single subsurface oxygen vacancy. This approach has allowed us to demonstrate key discrepancies between Au and Cu atoms and to sketch out a comparative scenario for the early-stage nucleation of Au and Cu nanoparticles on the various surface states of TiO2 (110).
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