Abstract
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.
Original language | English |
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Article number | 144706 |
Journal | Journal of Chemical Physics |
Volume | 125 |
Issue number | 14 |
DOIs | |
State | Published - 2006 |