1 research outputs found
Diffusion Kinetics of Gold and Copper Atoms on Pristine and Reduced Rutile TiO<sub>2</sub> (110) Surfaces
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 TiO<sub>2</sub> (110).
A DFT+<i>U</i> 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 TiO<sub>2</sub> (110)