Using first-principles density-functional calculations we have studied the interactions of molecular oxygen with a partially reduced rutile TiO2 (110) surface. In agreement with experiments, a number of different O2 adsorption states, both molecular and dissociated, have been found. The kinetic barriers for conversion between these states have also been calculated. Based on these results, we analyze the mechanism of oxygen vacancy diffusion, recently observed by Scanning Tunneling Microscopy (STM), and suggest a pathway which does not imply the high oxygen adatom reactivity assumed in the original model.
|Physical Review B - Condensed Matter and Materials Physics
|Published - Dec 8 2003
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics