Abstract
Through the first-principle density-functional theory (DFT) calculations, we have made an exhaustive study of the mechanism of CO oxidation catalyzed by AlCun (n = 1–3) clusters on gas phase. It is shown that mixing two different metals (Al and Cu) can have beneficial effects on the catalytic activity than monometallic Cun + 1 (n = 1–3) cluster toward the reaction of CO oxidation and the alloyed AlCu3 cluster is proposed as the best effective nanocatalysts.
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