DFT study of CO oxidation over Au/TiO2(1Â 1Â 0): The extent of the reactive perimeter zone

- O2 adsorption and CO oxidation on Au/rutile TiO2(1 1 0) are examined by DFT.
- Pentacoordinate Ti at and away from the perimeter both adsorb and activate O2.
- O2 adsorption is strongest at the perimeter.
- The energy barrier is smaller at the perimeter where CO is activated on Au.
- Thus, CO oxidation occurs predominantly at the perimeter.