Structure and stability of PdAu bimetallic nanocrystallites under hydrogenation conditions: a DFT study
2nd International Symposium on Intermetallic Compounds in Methanol Steam Reforming
27-29 Jun 2012
|| Yudanov Ilʹya Valerʹevich
Boreskov Institute of Catalysis SB RAS
Bimetallic alloys have recently attracted a growing attention due to their properties as magnetic, optical and catalytic materials, which are often superior to those of monometallic components. In particular, PdAu compositions have found the application as efficient catalysts for various reactions. Considerable efforts were spent to synthesize bimetallic particles with controllable size, structure and properties. Although the actual Pd-Au distribution strongly depends on the conditions of the synthesis, theoretical modeling predicts the PdcoreAushell structure to be thermody¬namically the most stable. Moreover, recently employing the density functional (DF) calculations of PdAu nano-sized fcc-structured crystallites we found that the cluster edges are more favorable for Au stabilization than the sites on the (111) facets.