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In order to clarify the Au-anchor site in phosphate-doped Al2O3 and investigate the mechanism of Au-stabilization by phosphate, density functional theory (DFT) calculations were carried out. We calculated Au atom adsorption onto three model surfaces, such as sAl2O3 (a stoichiometric Al2O3 surface), fPO-Al2O3 (an Al2O3 surface fully covered by phosphate), and pPO-Al2O3 (an Al2O3 surface partially covered by phosphate). The calculated results showed that the order of stability for Au atomdoi:10.1380/ejssnt.2015.380 fatcat:athi3sxbafdglgvdn7jfdrlipu