Density functional theory study of CO oxidation on Pd alloy surfaces

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

Presented: WATOC 2008, Sydney, September 14-19 2008

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 study the Pd-Ni alloy as a potential new bimetallic catalyst. We will present our results on the single adsorption of CO and O on the surface as well as the coadsorption. We then look at the reaction barrier to formation of CO₂ on these surfaces and also explore the thermodynamics of CO₂ release on the Pd and Pd alloy surfaces focusing especially on Pd-Ni alloy.

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