Density Functional Theory Study on the Nucleation and Growth of Pt _n Clusters on γ-Al₂O₃(001) Surface.

ABSTRACT: Little is known about the detailed structural information at the interface of Pt _n cluster and γ-Al₂O₃(001) surface, which plays an important role in the dehydrogenation and cracking of hydrocarbons. Here, the nucleation and growth of Pt _n (n = 1-8, 13) clusters on a γ-Al₂O₃(001) surface have been examined using density functional theory. For the most stable configuration Pt _n /γ-Al₂O₃(001) (n = 1-8, 13), Pt _n clusters bond to the γ-Al₂O₃(001) surface through Pt-O and Pt-Al bonds at the expense of electron density of the Pt _n cluster. With the increase in the Pt _n cluster size, both

SUBMITTER: Wang Y 

PROVIDER: S-EPMC6641230 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature