Abstract
We present an ab initio study on the adsorption and oxidation of HCHO on the Ag2 dimer. HCHO is found to weakly adsorb on the neutral Ag2 cluster and the adsorption energy increases when the Ag2 cluster is positively charged. The adsorption of HCHO on Ag2 is promoted by pre-adsorbed OH species while coadsorbed H has no effect. The formation of η2-methylendioxy is inhibited if the Ag2 cluster is positively and properly charged, which enhance the selectivity of the partial oxidation of methanol. These results provide insight into the reaction mechanism of HCHO on silver surfaces and may guide the design of novel catalysts.
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