Oxygen adsorption on Au clusters and a rough Au(111) surface: The role of surface flatness, electron confinement, excess electrons, and band gap
By G. Mills, M. Gordon, Horia Metiu. 2003
221 citations recorded by the source corpus.
It has been shown recently that while bulk gold is chemically inert, small Au clusters are catalytically active. The reasons for this activity and its dramatic dependence on cluster size are not understood. We use density functional theory to study O2 binding to Au clusters and to a Au(111) surface modified by adsorption of Au clusters on it. We find that O2 does not bind to a flat face of a planar Au cluster, even though it binds well to its edge. Moreover, O2 binds to Au clusters deposited on a Au(111) surface, even though it does not bind to Au(111). This indicates that a band gap is not an essential factor in binding O2, but surface roughness is. Adding electrons to the surface of a Au(111) slab, on which one has deposited a Au cluster, increases the binding energy of O2. However, adding electrons to a flat Au surface has no effect on O2 binding energy. These observations have a simple explanation: in clusters and in the rough surface, the highest occupied molecular orbital (HOMO) is localized and its...
Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/52f518d6e5fb5706d6fdcc1a19d11b1af2fd2f1f
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In Atomic and Molecular Physics, and Optics
In Electrical and Electronic Engineering
In Materials Chemistry
Citations in the corpus
- Physics of thin-film ferroelectric oxides (2005, background): “Oxygen is not normally adsorbed onto gold surfaces but can be if there is significant surface roughness (Mills et al., 2003).”