The surface structures, O adsorption, and CO oxidation reaction properties of CeO/Cu(111) have been investigated using density functional theory including on-site Coulomb corrections (DFT + U). Results show that the supported ceria nanoparticles would gain electrons from the Cu(111) surface, and the Ce are reduced to Ce. In addition, the oxygens at the interface have been largely activated, resulting in much low formation energy of O vacancies. For the CO oxidation reaction, two possible pathways are investigated, CO reacts with the O molecule adsorbed on Ce and the lattice O at the interface, respectively. It has been found that CO reacting with the lattice O atom gives a lower reaction barrier than that of adsorbed O on Ce. These results are important for further understanding of the role of different active sites on the inverse CeO/Cu(111) surface structure.
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CO oxidation on inverse CeO/Cu(111) catalyst: role of copper-ceria interactions.
J Mol Model
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State Key Laboratory of Polyolefins and Catalysis, Shanghai, 200062, People's Republic of China.
The surface structures, O adsorption, and CO oxidation reaction properties of CeO/Cu(111) have been investigated using density functional theory including on-site Coulomb corrections (DFT + U). Results show that the supported ceria nanoparticles would gain electrons from the Cu(111) surface, and the Ce are reduced to Ce. In addition, the oxygens at the interface have been largely activated, resulting in much low formation energy of O vacancies.
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Chemistry Department, Brookhaven National Laboratory, Upton, New York 11973, United States.
A Cu(111) surface displays a low activity for the oxidation of carbon monoxide (2CO + O(2) → 2CO(2)). Depending on the temperature, background pressure of O(2), and the exposure time, one can get chemisorbed O on Cu(111) or a layer of Cu(2)O that may be deficient in oxygen. The addition of ceria nanoparticles (NPs) to Cu(111) substantially enhances interactions with the O(2) molecule and facilitates the oxidation of the copper substrate.
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Science
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