4.6 Article

Making C-C Bonds with Gold Catalysts: A Theoretical Study of the Influence of Gold Particle Size on the Dissociation of the C-X Bond in Aryl Halides

期刊

JOURNAL OF PHYSICAL CHEMISTRY C
卷 118, 期 17, 页码 9018-9029

出版社

AMER CHEMICAL SOC
DOI: 10.1021/jp500806w

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资金

  1. Spanish Science and Innovation Ministry [Consolider Ingenio 2010-MULTICAT CSD2009-00050]
  2. Spanish Science and Innovation Ministry (Subprograma de apoyo a Centros y Universidades de Excelencia Severo Ochoa SEV) [2012 0267, MAT2011-28009]

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The adsorption and activation of iodo-, bromo-, and chlorobenzene over gold catalysts of different size, including an extended Au(111) surface; three-dimensional Au-38 and Au-13 nanoparticles; and planar Au-7, Au-6, and Au-3 clusters has been systematically investigated by means of periodic density functional theory calculations. Several adsorption modes have been explored for each molecule, and the relative stability of such modes and the degree of C-X or C-C bond activation has been rationalized in terms of their molecular orbital distribution. Analysis of the electronic properties of the gold catalyst models allows the explanation of the influence of particle size on adsorption and activation energies in the subnanometer regime, while inclusion of dispersion interaction corrections becomes crucial for describing the reactivity of larger nanoparticles.

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