O ₂-coverage-dependent CO oxidation on reduced TiO ₂(110): A first principles study

First principles periodic slab calculations based on gradient-corrected density functional theory have been performed to investigate CO oxidation on rutile Ti O2 (110) at varying O2 coverages (θ=1, 2, and 3, where θ is defined as the number of O2 per oxygen vacancy). For each coverage we only present the reaction of CO with oxygen species in the most stable configuration. Our results show a significant variation in the oxidation activation energy with O2 coverage.