First-principles investigation on Aun@(ZnO)42 (n = 6–16) core-shell nanoparticles: structure stability and catalytic activity. (15th September 2017)

• Record Type: Journal Article
• Authors: Hu, Yaowen; Huo, Jinrong; Wang, Xiaoxu; Wang, Rongming
• Is Part Of: Journal of physics. Volume 29:Number 43(2017)
• Publication Date: 2017-09-15
• Subjects: core-shell nanostructure -- catalytic ability -- first principle -- electronic and optical property; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/aa84ff
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: A family of Au n @(ZnO) 42 ( n = 6 –16) cluster-assembled nanoparticles are studied by density-functional theory calculations. Different sizes, up to 100 atoms, are considered for several compositions. For each n, we design and construct a converged model for Au n @(ZnO) 42 to analyze the coupling effect of adding Au atoms into ZnO outer shell. Among the optimized geometrical structures, we find that A u 13 @(ZnO) 42 has the most stable structure. The electronic properties, optical properties and catalytic activity of the A u 13 @(ZnO) 42 core-shell have been systematically investigated, which also shows consistency with the experimental results. It is found that forming a core-shell structure enhances the visible-light photocatalytic ability and A u 13 @(ZnO) 42 core-shell structure has a high catalytic efficiency for the reaction CO oxidation.