Abstract
The composition-dependent adsorption and catalytic properties of PdAg bimetallic surfaces for the partial hydrogenation of 1,3-butadiene to 1-butene were studied by density functional theory. With the increase of Ag content, the activity and selectivity for the partial hydrogenation of 1,3-butadiene to 1-butene were enhanced with the decrease in binding strength of adsorbates. The increase of surface Ag content in PdAg catalysts can thus enhance the catalytic performance of the hydrogenation of 1,3-butadiene.
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