Active sites for H2 adsorption and activation in Au/TiO2 and the role of the support.

@article{Boronat2009ActiveSF,
  title={Active sites for H2 adsorption and activation in Au/TiO2 and the role of the support.},
  author={Merc{\'e} Boronat and Francesc Illas and Avelino Corma},
  journal={The journal of physical chemistry. A},
  year={2009},
  volume={113 16},
  pages={3750-7}
}
The catalytic activity toward H2 dissociation of several Au nanoparticles of different shape, supported on stoichiometric and reduced TiO2 surfaces, has been investigated by means of periodic DF calculations. Gold nanoparticles become positively charged when supported on stoichiometric TiO2 and negatively charged when adsorbed on the reduced surface, although this finding does not appear to be relevant for H2 dissociation activity. It is shown that Au atoms active for H2 dissociation must be… CONTINUE READING