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Indexed by:期刊论文

Date of Publication:2016-02-15

Journal:PHYSICS LETTERS A

Included Journals:SCIE

Volume:380

Issue:5-6

Page Number:718-725

ISSN No.:0375-9601

Key Words:Density functional theory; Ir-n cluster; gamma-Al2O3; Adsorption; Nucleation; Surface hydroxylation

Abstract:Density functional theory (DFT) calculations with periodic slab models are employed to explore the stability and nucleation of Ir-n (n = 1-5) clusters on three surfaces, namely, dehydrated gamma-Al2O3(100), dehydrated gamma-Al2O3(110), and hydrated gamma-Al2O3(110) surfaces. The results show that the adsorption and nucleation of Ir-n (n = 1-5) clusters preferentially occurs on the (110) surface than on the (100) surface. Moreover, (110) surface hydroxylation does not favor the adsorption of Ir clusters, while benefits the nucleation of Ir clusters. Meanwhile, the support can weaken the nucleation ability of Ir clusters and block the aggregation of clusters. (c) 2015 Elsevier B.V. All rights reserved.