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Direct O 2 Activation on Gold/Metal Oxide Catalysts through a Unique Double Linear OAuO Structure
Author(s) -
Sun Keju,
Kohyama Masanori,
Tanaka Shingo,
Takeda Seiji
Publication year - 2013
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201300134
Subject(s) - oxide , catalysis , dissociation (chemistry) , metal , reactivity (psychology) , chemistry , adsorption , density functional theory , inorganic chemistry , crystallography , materials science , computational chemistry , organic chemistry , medicine , alternative medicine , pathology
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 Hückel theory. It was found that an increase of Au–O orbital interaction can significantly promote O 2 adsorption and dissociation. Therefore, we constructed a realistic model with a unique double linear O s AuO a structure at the perimeter of the Au/metal oxide interfaces, which was examined subsequently by DFT calculations. The double linear O s AuO a structure exhibited high reactivity, with O 2 dissociation barriers as low as 0.12 eV and 0.17 eV for Au/TiO 2 and Au/CeO 2 systems, respectively. The present work gives new insight into the reaction mechanism of low‐temperature oxidation reactions on gold catalysts.