Theoretical study of CO adsorption and oxidation on the gold–palladium bimetal clusters

Density functional theory (DFT) calculations are performed to investigate CO and O 2 adsorption as well as CO oxidation on the Au m Pd n ( m + n = 2–6) bimetallic clusters. It is found that the adsorption energies of both CO and O 2 on Au m Pd n ( m + n = 2–6) are greater than those on the pure gold clusters of corresponding sizes, and unexpectedly greater than those on Pd clusters in some cases. At the same time, the calculated reaction barrier of CO oxidation on Au 2 Pd is lower than those on Au 3 and Pd 3 , indicating that Au/Pd bimetallic cluster could potentially have a better catalytic activity for CO oxidation potentially.