Direct O-2 Activation on Gold/Metal Oxide Catalysts through a Unique Double Linear O-Au-O Structure

作者：Sun Keju^*; Kohyama Masanori; Tanaka Shingo; Takeda Seiji

来源：ChemCatChem, 2013, 5(8): 2217-2222.

DOI：10.1002/cctc.201300134

• density functional calculations
• gold
• O-O activation
• oxidation
• supported catalysts

Nanogold particles supported on metal oxide surfaces present unusually high catalytic performances in low-temperature oxidation reactions. Despite numerous studies on that matter, the molecular mechanism concerning O-2 activation remains controversial. Aimed to identify the active sites for direct O-2 activation on gold, a AuOOAu structure was analyzed by Huckel theory. It was found that an increase of Au-O orbital interaction can significantly promote O-2 adsorption and dissociation. sAuOa structure at the perimeter of the Au/metal oxide interfaces, which was examined subsequently by DF sAuOa structure exhibited high reactivity, with O-2 dissociation barriers as low as 0.12eV and 0.17eV for Au/ (2) and Au/CeO2 systems, respectively. The present work gives new insight into the reaction mechanism of low-temperature oxidation reactions on gold catalysts.

• 出版日期2013-8