Journal
CHEMCATCHEM
Volume 1, Issue 3, Pages 384-392Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cctc.200900115
Keywords
chemisorption; density functional calculations; oxidation; oxygen vacancy; reaction mechanisms
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Funding
- Natural Science Foundation of China [20673019, 20303002]
- Key Project of the Fujian Province [2005HZ01-2-6]
- Foundation of State Key Laboratory Breeding Base of Photocatalysis of Fuzhou University [K-081001]
- Foundation of State Key Laboratory of Structural Chemistry of Fujian Institute of Research on the structure of Matter at the Chinese Academy of Sciences [20090060]
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The reaction mechanisms for CO catalytic oxidation by N2O or O-2 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 O-2 interacts with the oxygen vacancy site to regenerate the surface, leaving N-2 or the activated O-2(-) species to be attacked by the second CO to yield CO2 to proceed with the catalytic cycle. The CO oxidation reaction follows the Marsvan Krevelen mechanism.
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