Oxidative Addition of bromobenzene on Au20 and Au10Pd10: Evidenced by Density Functional Theory Calculations
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Abstract
The unusual catalytic activity of bimetallic Au/Pd alloy nanocluster for Ullmann coupling reaction of bromobenzene has been theoretically investigated by mean of DFT with M06 functional. It is found that two factors governing the catalytic activity of Au/Pd towards bromobenzene are the stability of dissociative chemisorption in the oxidative addition step and leaching of Pd during the progress of the reaction. The differences in catalytic activity between bimetallic Au/Pd and monometallic Au are also discussed.
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