Density functional theory study of CO oxidation on Pd alloy surfaces

Michael B. Sullivan, Jia Zhang, Freda C. H. Lim, Hong-Mei Jin, and Ping Wu

Contribution from Institute of High Performance Computing

Presented: The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008, April 8, 2008 (2008). Division of Computers in Chemistry: Computational Catalysis COMP 104

ABSTRACT:

Oxidation of carbon monoxide is important in many different applications including removing exhaust pollutants as well as preventing poisoning of fuel cells. We use density functional theory and periodic slabs to study the coadsorption and reaction of CO and O on Pd(111) and Pd alloy surfaces. For example, we find that the catalytic efficiency of Pd-Au bimetallic systems largely depends on the surface composition of Pd and Au. The addition of Au significantly improves the activity of Pd-Au bimetallic slab with Au-rich surface due to the dominant Au-induced ligand effect. This results in a lowering of the barrier by about a third compared the pure Pd(111) surface. In addition, our work on the nickel alloy will also be presented.

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