Mechanistic investigations of the Au catalysed C-H bond activations in on-surface synthesis

Physical Chemistry Chemical Physics : PCCP
Kaifeng NiuLifeng Chi

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.

References

Apr 2, 1998·Science·F BesenbacherI Stensgaard
Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Dec 6, 2002·Journal of the American Chemical Society·Zhi-Pan LiuAli Alavi
Jul 13, 2004·Physical Review Letters·M DionB I Lundqvist
Oct 27, 2004·Nature Materials·Jeff Greeley, Manos Mavrikakis
Jan 12, 2011·Proceedings of the National Academy of Sciences of the United States of America·Jens K NørskovThomas Bligaard
Aug 24, 2011·Journal of the American Chemical Society·Jonas BjörkFelix Hanke
Oct 15, 2011·Science·Dingyong ZhongLifeng Chi
Mar 17, 2012·Physical Chemistry Chemical Physics : PCCP·Maija L HonkelaMats Persson
Sep 26, 2012·Physical Review Letters·Zbyněk NovotnýGareth S Parkinson
Aug 27, 2014·Chemical Communications : Chem Comm·Qiang SunWei Xu
Nov 11, 2014·Chemical Society Reviews·Yongfu SunYi Xie
Apr 7, 2017·Nature Communications·Yoshihiro SohtomeMikiko Sodeoka

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Software Mentioned

Vienna Ab initio Simulation Package ( VASP )

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