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• W2945160944 endingPage "13747" @default.
• W2945160944 startingPage "13739" @default.
• W2945160944 abstract "Metal clusters with different sizes and shapes may have very different optical, electronic, magnetic, and catalytic properties. The possible geometrical structures of Pdm (m = 3–12, the number of Pd atoms) have been explored by the combination of a modified Morse potential driven genetic algorithm search with density functional theory (DFT) calculations. By using the clustering analysis of DFT data, the studied Pdm clusters were grouped into two families of m > 8 (with longer average interatomic distance and larger atomization energy) and m < 8, respectively. The Pd8 cluster just stands in between these two groups. The relative stability, adsorption energy of CO and O2, and CO oxidation activity of planar (2D) and nonplanar (3D) Pd8 clusters with and without TiO2(110) substrate have been studied theoretically and experimentally, in comparison with the catalytic behavior of low-dimentional Pd1 and Pd3 clusters. The adsorption of CO does not largely affect structures of supported and unsupported 3D Pd8 clusters. But the simultaneous adsorption of CO and O2 could alter the CO oxidation activity of supported Pd8 clusters. The barriers of the rate-determining steps of CO oxidation on the supported low-dimensional Pd1, Pd3, and 2D Pd8 clusters were lower than that of the supported 3D Pd8 clusters. This was supported experimentally by the lower activation energy of CO oxidation on the supported Pd3 cluster (Pd3/TiO2) than that on the supported 3D Pd nanoparticles (Pd NPs/TiO2). The X-ray photoelectron spectroscopy of the Pd3/TiO2 and Pd NPs/TiO2 indicates that the interfacial charge transfers from the Pd cluster to the TiO2 substrates, which is in agreement with the calculation results." @default.
• W2945160944 created "2019-05-29" @default.
• W2945160944 creator A5009667168 @default.
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• W2945160944 date "2019-05-22" @default.
• W2945160944 modified "2023-10-18" @default.
• W2945160944 title "Planar versus Nonplanar Pd Clusters: Stability and CO Oxidation Activity of Pd Clusters with and without TiO₂(110) Substrate" @default.
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• W2945160944 doi "https://doi.org/10.1021/acs.jpcc.9b02564" @default.
• W2945160944 hasPublicationYear "2019" @default.
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