Density functional theory study of Ir atom deposited on γ

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• 作者：Yongchang Chen ; Chuying Ouyang ; Siqi Shi ; Zhaolin Sun ; Lijuan Song
• 关键词：Heterogeneous catalysis ; Adsorption ; Iridium ; Ab initio ; Surface electronic structure
• 刊名：Physics Letters A
• 出版年：2009
• 出版时间：5 January 2009
• 年：2009
• 卷：373
• 期：2
• 页码：277-281
• 全文大小：717 K

文摘

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.