Theoretical Study of the Structures and Chemical Ordering of Palladium鈥揋old Nanoalloys Supported on MgO(100)

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• 作者：Ramli Ismail ; Riccardo Ferrando ; Roy L. Johnston
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：January 10, 2013
• 年：2013
• 卷：117
• 期：1
• 页码：293-301
• 全文大小：489K
• 年卷期：v.117,no.1(January 10, 2013)
• ISSN：1932-7455

文摘

Bimetallic nanoparticles composed of palladium and gold are particularly interesting from the viewpoint of their catalytic properties, for example, for selective hydrogenation and alcohol oxidation. More accurate catalytic modeling is achieved by the inclusion of the substrate (e.g., metal oxides). In this work, the structures and chemical ordering (atomic segregation) of Pd鈥揂u clusters supported on MgO(100) were studied using a combined empirical potential鈥揹ensity functional theory approach. The focus is on 30- and 40-atom clusters, including variation in the bimetallic composition. Consistent with the available experimental findings, Pd atoms preferentially bind to the substrate oxygen sites. Good cluster-substrate epitaxy is observed, but there is a strong dependence on the size and composition of the clusters.