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J Chem Phys. 2006 Oct 14;125(14):144706.

O2-coverage-dependent CO oxidation on reduced TiO2(110): A first principles study.

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  • 1Department of Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712-0231, USA.


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 O2 coverages (theta = 1, 2, and 3, where theta 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.

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