Template Effects in Vinyl Acetate Synthesis on PdAu Surface Alloys: A Density Functional Theory Study
Journal of the American Chemical Society2008Vol. 130(44), pp. 14406–14407
Citations Over TimeTop 10% of 2008 papers
Abstract
Structure sensitivity is one of the key parameters that needs to be controlled to obtain atomistic design of catalysts. By means of density functional theory we have analyzed the synthesis of vinyl acetate from acetic acid, ethylene, and oxygen in several local configurations of Pd dimers on two gold surfaces (111) and (100). We have found that the most active configuration shows the best compromise between the sufficient adsorption of the reactants without poisoning the Pd template and a low barrier for the rate determining step.
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