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research article
Density functional theory study of Ir atom deposited on gamma-Al2O3 (001) surface
2009
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.
Type
research article
Web of Science ID
WOS:000262613900021
Authors
Chen, Yongchang
•
Ouyang, Chuying
•
Shi, Siqi
•
Sun, Zhaolin
•
Song, Lijuan
Publication date
2009
Published in
Volume
373
Start page
277
End page
281
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
November 30, 2010
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