Journal
CHEMICAL ENGINEERING JOURNAL
Volume 174, Issue 1, Pages 408-412Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.cej.2011.09.020
Keywords
Interface; Synergistic effect; CO oxidation; Catalysis; Molecular simulation
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Funding
- Australian Research Council (ARC) through the ARC Centre of Excellence for Functional Nanomaterials
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The synergistic effect at the interface of the bilayer Cu monomer or CuO dimer modified CeO2(1 1 1) 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. (C) 2011 Elsevier B.V. All rights reserved.
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