Density functional theory study of Ir atom deposited on γ-Al2O3 (001) surface

被引：19

作者：

Chen, Yongchang ^{[2
]}

Ouyang, Chuying ^{[1
,3
]}

Shi, Siqi ^{[4
]}

Sun, Zhaolin ^{[2
]}

Song, Lijuan ^{[2
]}

机构：

[1] Jiangxi Normal Univ, Dept Phys, Nanchang 330022, Peoples R China

[2] Liaoning ShiHua Univ, Liaoning Key Lab Petrochem Engn, Fushun 113001, Liaoning, Peoples R China

[3] Ecole Polytech Fed Lausanne, Inst Romand Rech Numer Phys Mat IRRMA, CH-1015 Lausanne, Switzerland

[4] Zhejiang Sci Tech Univ, Dept Phys, Xiasha Coll Pk, Hangzhou 310018, Zhejiang, Peoples R China

来源：

PHYSICS LETTERS A | 2009年 / 373卷 / 02期

基金：

中国国家自然科学基金;

关键词：

Heterogeneous catalysis; Adsorption; Iridium; Ab initio; Surface electronic structure; NONSPINEL STRUCTURAL MODELS; GAMMA; DFT; SPINEL; EXCHANGE;

D O I：

10.1016/j.physleta.2008.11.016

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Iridium adsorption on gamma-Al2O3 (001) surface has been studied using the ab initio calculation method and the electronic structures of the bare and the Ir adsorbed gamma-Al2O3 (001) surfaces have been analyzed. By modeling different adsorption sites, one can conclude that the energetically most favorable sites for the Ir are the top sites of the O atoms at the gamma-Al2O3 (001) surface terminated with octahedral Al. Charge redistribution around the Ir atom adsorbed on the surface improves file activity of the Ir atom as a catalyst. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：277 / 281

页数：5

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