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The CO preferential oxidation (CO-PROX) reaction is the simplest and most cost-effective method to purify reformed H. We investigated the catalytic performance of CuAu ( n = 3-12) clusters for CO-PROX in excess hydrogen using density functional theory calculations. The exploration on catalytic mechanism of CO-PROX reaction showed the formation of hydroxyl and atomic oxygen synchronously was the element step we found for the first time, and the mechanism also via the main intermediates of carboxylic. Our results showed that CuAu clusters reveal extremely activity for the CO-PROX reaction. In particular, CuAu regards as the best surface for CO-PROX reaction because of the lower activation barrier compared with other CuAu clusters. To explain the high catalytic activity of CuAu clusters, the nature of the interaction between adsorbate and substrate was also analyzed by detailed electronic projected density of states. Our studies provide insight into the Cu-Au catalysts, which may be helpful in developing efficient catalysts for important industrial reaction of CO-PROX. [ABSTRACT FROM AUTHOR]