A DFT study of CO catalytic oxidation by N2O or O2 on the Co3O4 (110) surface

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Abstract

The reaction mechanisms for CO catalytic oxidation by N2O or O2 on the Co3O4 (110) surface were studied by DFT slab calculations. CO chemisorbs preferably at a surface Co3+ site. After the Co3+ site is completely covered, CO adsorbs at the neighboring twofold coordinated surface oxygen atom bonded to Co2+ and Co3+ cations, resulting in the formation of CO2 and an oxygen vacancy with a low energy barrier of 0.033 eV, which rationalizes the experimental observation that Co3O4-based systems are active for CO oxidation at low temperatures. N2O or O2 interacts with the oxygen vacancy site to regenerate the surface, leaving N 2 or the activated O2- species to be attacked by the second CO to yield CO2 to proceed with the catalytic cycle. The CO oxidation reaction follows the Mars-van Krevelen mechanism. © 2009 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

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Xu, X. L., Yang, E., Li, J. Q., Li, Y., & Chen, W. K. (2009). A DFT study of CO catalytic oxidation by N2O or O2 on the Co3O4 (110) surface. ChemCatChem, 1(3), 384–392. https://doi.org/10.1002/cctc.200900115

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