Publication Date:
2014-08-02
Description:
Although TiO 2 /Au nanosystems exhibit high photocatalytic activities under solar radiation in the experiment, the quantum-size effect of TiO 2 on the growth, electronic properties, and reactivity of Au clusters remains elusive. Using (time dependent) density functional theory, it is found that Au atoms attach to low-coordinated Ti and O atoms and serve as seeds for the growth of Au clusters, and the electronic (optical) properties of hybrid Au-TiO 2 nano-clusters depend strongly upon the type of supported Au clusters. Interestingly, decorating TiO 2 nano-particles with even-numbered Au clusters (Au 8 or Au 10 ) can enhance the photocatalytic activity by: (i) spatially separating electron and hole states and (ii) balancing redox strength and visible light absorption. Furthermore, the interactions between the Au-TiO 2 clusters and a single water molecule have been studied. It will open up new avenues for exploring controlled photocatalysts in semiconductor-based quantum-confined systems.
Print ISSN:
0021-9606
Electronic ISSN:
1089-7690
Topics:
Chemistry and Pharmacology
,
Physics
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