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Issue 23, 2018
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Mechanistic investigations of the Au catalysed C–H bond activations in on-surface synthesis

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Abstract

Recently, Au-based nanostructures have attracted extensive interest due to their excellent activities in heterogeneous catalysis. The reaction mechanisms have been interpreted qualitatively by the quantum confinement effect due to the low-coordination of Au atoms in nanostructures. In this work, systematic first-principles calculations were carried out to obtain an in-depth understanding of the origin of C–H bond activations with Au-based catalysts in on-surface synthesis. Combining density functional theory (DFT) calculations and scanning tunneling microscopy (STM) studies, we reveal that the d-band centre and the d-band width of the Au-5dz2 orbital in an energy window of −6.80 to 0.00 eV may serve as theoretical descriptors for the prediction of the activity of Au catalysts in C–H bond activations. This work may therefore inspire further investigations on the design of new catalysts.

Graphical abstract: Mechanistic investigations of the Au catalysed C–H bond activations in on-surface synthesis

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Publication details

The article was received on 29 Mar 2018, accepted on 23 May 2018 and first published on 24 May 2018


Article type: Paper
DOI: 10.1039/C8CP02013B
Citation: Phys. Chem. Chem. Phys., 2018,20, 15901-15906
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    Mechanistic investigations of the Au catalysed C–H bond activations in on-surface synthesis

    K. Niu, H. Lin, J. Zhang, H. Zhang, Y. Li, Q. Li and L. Chi, Phys. Chem. Chem. Phys., 2018, 20, 15901
    DOI: 10.1039/C8CP02013B

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