The use of periodic density functional theory to study the reactivities of stoichiometric and partially reduced TiO 2 was discussed. The oxidation of CO by molecularly adsorbed oxygen was found to have an activation energy of about 0.4 eV. The resulting adatoms were found to oxidize incoming gas-phase CO molecules, in case of dissociation of adsorbed oxygen. The resulting surface was found to be defect free and no catalytic cycle was established, in cases when CO was oxidized to form CO 2.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry