Although the large-scale production of catalysts with well-controlled properties remains a major challenge, progress is being made in intelligent catalyst design toward a number of hydrogenation reactions. In this poster results will be presented for hydrogen (H2 and H) adsorption on the surface of Au85 and several Au85Pt1 clusters. In the later, platinum will be incorporated in locations that are in interior, edge, or corner positions within the clusters. Equilibrium geometries and adsorption energies for the hydrogen adsorption will be presented at the ONIOM(B3LYP/LanL2DZ:UFF) level of theory. The ultimate aim of this research is to determine the structure and composition of a bimetallic transition metal catalyst that maximizes selective hydrogenation of acrolein to allyl alcohol. Using ONIOM(DFT:UFF) computational methods, we will carry out a series of computational experiments to determine the best arrangement of transition metal atoms to obtain the desired product, and detail the geometric and electronic properties responsible for the transformation.

Hydrogen adsorption on an 85-atom gold cluster and gold/platinum bimetallic clusters: An ONIOM/density functional theory study

243rd National Meeting (2012)

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