Abstract
Due to the unique structures, photoelectric properties, good catalytic activity, and broad potential applications, gold nanoclusters (Au n ) received extensive attention in catalysis, bioengineering, environmental engineering, and so on. In the present work, the structures and properties of Au n adsorbed on the MgO(001) and TiO 2 (101) surfaces were investigated by density functional theory. The results showed that the catalytic properties of Au n will be enhanced when Au n is adsorbed on certain supports. Because the difference of the outer electronic structure of metals in supports, the direction of the charge transfer was different, thus inducing the different charge distribution on Au n . When Au n was adsorbed on MgO(001) [TiO 2 (101)] surface, Au n will have negative [positive] charges and thus higher catalytic activity in oxidation [reduction] reaction. The variation of surface charges caused by the support makes Au n possess different catalytic activity in different systems. Moreover, the electronic structure of the support will make an obvious influence on the s and d density of states of Au n , which should be the intrinsic reason that induces the variations of its structure and properties. These results should be an important theoretical reference for designing Au n as the photocatalyst applied to the different oxidation and reduction reactions.
Highlights
The research on gold nanoclusters (Aun ) started to attract extensive attention when Haruta et al [1]found that Aun on TiO2 have a good catalytic activity in CO low-temperature oxidation reaction.Further deep explorations of Aun uncovered that Aun exhibited a variety of physical and chemical features [2,3,4], and had broad applications in many fields, such as catalysis, biological engineering, nanotechnology, and so on [5,6,7,8,9,10]
Au atoms initially adsorbed on Mg-O bridge or Mg-O hole will be moved to the site of O atom top
We can draw a conclusion that the steadiest adsorption site should be the top site of O atom, which is in accordance with the results reported in the literature [28,29,30]
Summary
Further deep explorations of Aun uncovered that Aun exhibited a variety of physical and chemical features [2,3,4], and had broad applications in many fields, such as catalysis, biological engineering, nanotechnology, and so on [5,6,7,8,9,10]. Among the factors of determining the Aun physical and chemical features, the structures of Aun are found to play a crucial role. Found that the neutral Aun will prefer the two-dimensional structures when the atom number n is less than 13. Research of the Aun (2 ≤ n ≤9) structures carried out by Mao et al [13] indicates that with the increasing of n the average binding energy per atom will increase gradually, and an odd-even oscillation will appear in the Fermi energy, the electron affinity energy, and the ionization potential energy.
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