O2-coverage-dependent CO oxidation on reduced TiO2(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 TiO2(110) at varying O-2 coverages (theta=1, 2, and 3, where theta is defined as the number of O-2 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 O-2 coverage. (c) 2006 American Institute of Physics.