Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 118, Issue 7, Pages 3514-3522Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp409627p
Keywords
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Funding
- 973 Program [2011CBA00504]
- National Natural Science Foundation of China (NSFC)
- Scientific Fund from Beijing Municipal Commission of Education [20111001002]
- Fundamental Research Funds for the Central Universities [ZD 1303]
- Beijing University of Chemical Technology
- China National Funds for Distinguished Young Scientists of the NSFC
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Density functional theory (DFT) calculations were carried out to study the nucleation and growth mechanism of Ru clusters on the TiO2(101) surface by using supported Ru (n = 1-10, 20, 22) cluster models to understand the metal-support interaction and the resulting catalytic performance toward CO oxidation. The results show that the Ru-n cluster prefers a 3D geometry when n >= 4 and that the Ru TiO2 interface is predominantly composed of Ru-O and Ti-O bonds. Calculation studies based on the density of states (DOS), Hirshfeld charge analysis, and electron deformation density (EDD) demonstrate that the electronic interaction is mainly localized at the Ru-TiO2 interface through the electron transfer via the Ru-O bond. Additionally, the investigation on catalytic behavior of Ru-n/TiO2 toward CO oxidation reveals the largely enhanced catalytic activity of the supported Ru-n clusters, which originates from the significant reduction of the activation barrier as a result of the electron transfer from Ru to TiO2.
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