Theoretical and Experimental Investigations of Propylene Epoxidation on TiO2 Supported Gold Nanoparticles Suljo Linic, University of Michigan, Chemical Engineering
• We have studies the interactions of oxygen with oxide-supported Au nano-structures •Density Functional Theory (DFT) quantum calculations show that oxygen interacts more strongly with Au supported on oxides (TiO2 and SiO2) or unsupported Au
Adsorption Energy (eV)
0.6 0.4
• We find that on oxygen-vacancy-rich oxide supports, charge transfer from the vacancy to Au enhances the chemical activity of Au towards the O2 dissociation reaction
0.2 0.0 -0.2
• We also find that there are special sites at the metal/oxide interface that exhibit an unusual chemical activity.
-0.4 -0.6
Au(111) Au/R-TiO2 Au/R-SiO2
-0.8 O2 gas
O2 *
2O*
• Some if these findings are reported in: Siris Laursen and Suljo Linic, "Oxidation catalysis by oxide-supported Au nanostructures: The role of supporters and the effect of external conditions", Physical Review Letters, 97, 026101, 2006.
