Mechanistic investigations of the Au catalysed C-H bond activations in on-surface synthesis.
Phys Chem Chem Phys
; 20(23): 15901-15906, 2018 Jun 13.
Article
en En
| MEDLINE
| ID: mdl-29850686
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.
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Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Asunto de la revista:
BIOFISICA
/
QUIMICA
Año:
2018
Tipo del documento:
Article