2012 AIChE Annual Meeting

(541a) Hydrogen Activation On Pt-Au Bimetallic Clusters: A DFT Study

Authors

Hu, M. - Presenter, The University of Oklahoma
Linder, D., Southwestern Oklahoma State University
Nardelli, M. B., North Carolina State University and

Supported bi-metallic clusters show interesting properties from a catalytic point of view. Toward designing a catalyst that is both active and selective in heterogeneous reactions, the adsorption of hydrogen on several Au, Pt, and Pt-Au clusters of up to 85 atoms has been studied by ab initio density functional theory. The adsorption of hydrogen on Pt and Pt-Au clusters is significantly more energetically favorable than that on Au clusters. Both adsorption energy and the most favorable adsorption site are dependent on the composition and the distribution of atoms within the cluster. In some cases, our results suggest that the adsorption on Pt-Au clusters can be more favorable than that on pure Pt clusters of similar size. The results are interpreted with the aid of a number of electronic-structure details, including the density of states and the charge density. Data concerning vibrational frequencies could be used to test our predictions experimentally.
See more of this Session: Computational Catalysis VI

See more of this Group/Topical: Catalysis and Reaction Engineering Division