Abstract
The synergistic effect at the interface of the bilayer Cu monomer or CuO dimer modified CeO 2(111) catalyst for CO oxidation is investigated with density functional theory calculation. Important factors related to the synergistic effect such as interfacial ionicity, electron transfer, and charge partitioning of the Cu modifications are analyzed in detail for better understanding and control of this catalyst system.
Original language | English |
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Pages (from-to) | 408-412 |
Number of pages | 5 |
Journal | Chemical Engineering Journal |
Volume | 174 |
Issue number | 1 |
DOIs | |
Publication status | Published - 2011 |
Keywords
- CO oxidation
- catalysis
- molecular simulation
- synergistic effects