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

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.