| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1861119 | Physics Letters A | 2009 | 5 Pages |
Abstract
Iridium adsorption on γ-Al2O3 (001) surface has been studied using the ab initio calculation method and the electronic structures of the bare and the Ir adsorbed γ-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 γ-Al2O3 (001) surface terminated with octahedral Al. Charge redistribution around the Ir atom adsorbed on the surface improves the activity of the Ir atom as a catalyst.
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Authors
Yongchang Chen, Chuying Ouyang, Siqi Shi, Zhaolin Sun, Lijuan Song,