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• W2024951034 abstract "In this study we report a direct, atomic-resolution imaging of calcined Au24Pd1 clusters supported on multiwall carbon nanotubes by employing aberration-corrected scanning transmission electron microscopy. Using gold atoms as mass standards, we confirm the cluster size to be 25 ± 2, in agreement with the Au24Pd1(SR)18 precursor used in the synthesis. Concurrently, a Density-Functional/Basin-Hopping computational algorithm is employed to locate the low-energy configurations of free Au24Pd1 cluster. Cage structures surrounding a single core atom are found to be favored, with a slight preference for Pd to occupy the core site. The cluster shows a tendency toward elongated arrangements, consistent with experimental data. The degree of electron transfer from the Pd dopant to Au is quantified through a Löwdin charge analysis, suggesting that Pd may act as an electron promoter to the surrounding Au atoms when they are involved in catalytic reactions." @default.
• W2024951034 created "2016-06-24" @default.
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• W2024951034 date "2013-01-01" @default.
• W2024951034 modified "2023-10-16" @default.
• W2024951034 title "Direct atomic imaging and density functional theory study of the Au24Pd1 cluster catalyst" @default.
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• W2024951034 doi "https://doi.org/10.1039/c3nr01852k" @default.
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