The gold-palladium (Au-Pd) bimetallic nanocluster (NC) catalyst in colloidal phase performs the homocoupling reaction of various aryl chlorides (Ar-Cl) under ambient conditions. We have systematically investigated various aspects of the Au-Pd NC catalysts with respect to this homocoupling reaction by using density functional theory (DFT) calculations, genetic algorithm (GA) approaches, and molecular dynamics (MD) simulations. Our findings include the geometric and electronic structures of the Au-Pd NC, the reactive Pd sites on the NC surface, the electron-donating effects of surrounding polymer matrix, the reaction mechanism of homocoupling reaction and rate-determining step, the inverse halogen dependence of the reaction, and the solvation dynamics at interface region between NC and polymer matrix in aqueous solution.
Keywords: Au−Pd nanocluster catalysts; DFT calculations; Genetic algorithm; MD simulations; Ullmann coupling.
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