NDLI: Theoretical study of o2 and co adsorption on gold clusters in gas phase and supported on alumina clusters and surfaces. Poster.

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Theoretical study of o2 and co adsorption on gold clusters in gas phase and supported on alumina clusters and surfaces. Poster.

Content Provider	CiteSeerX
Author	Balbás, Luis C. Fernández, E. M.
Abstract	Aiming to understand the role of the substrate in the adsorption of oxygen and carbon monoxide on small gold clusters supported on metallic oxides, we have started a systematic study of these processes on different substrates. Here we present results concerning adsorption on gold clusters in the gas phase, as well as supported on two different Al2O3 substrates: a fully relaxed stoichiometric cluster with 100 atoms, and the alpha-alumina (0001) surface. These results are obtained by means of first-principles density functional calculations based on norm-conserving pseudo-potentials and numerical basis sets. Firstly, we have investigated the reactivity toward O2 and CO of neutral gold clusters with 5-10 atoms. The initial geometries of the clusters substrate are taken from our previous work [1],[2]. The O2 adsorption energy shows odd-even effects, with even clusters being more active (see figure 1 upper panel). This correlates with the excess electronic charge on O2, the increase of O-O bond distance, and the lowering of vibrational frequency. Disocciative adsorption is energetically favourable for Au6 and Au7. The molecular adsorption does not modify significantly the geometry of the gold substrate, which remains planar. Instead, the disocciative adsorption causes the substrate geometry to relax drastically.
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Subject Keyword	Disocciative Adsorption Gold Substrate First-principles Density Functional Calculation Metallic Oxide Systematic Study 5-10 Atom Gold Cluster O-o Bond Distance Upper Panel Previous Work Excess Electronic Charge Neutral Gold Cluster Small Gold Cluster Norm-conserving Pseudo-potentials Different Al2o3 Substrate Molecular Adsorption Vibrational Frequency Carbon Monoxide Present Result Relaxed Stoichiometric Cluster Substrate Geometry Different Substrate Gas Phase O2 Adsorption Energy Initial Geometry Numerical Basis Set Odd-even Effect
Content Type	Text

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