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发布时间：2019-03-13

论文类型：期刊论文

发表时间：2016-02-15

发表刊物：PHYSICS LETTERS A

收录刊物：SCIE

卷号：380

期号：5-6

页面范围：718-725

ISSN号：0375-9601

关键字：Density functional theory; Ir-n cluster; gamma-Al2O3; Adsorption; Nucleation; Surface hydroxylation

摘要：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.