[CCoE Notice] [CCOE Notice] MS Thesis Presentation

[Abercrombie, Irene F]

MS Thesis Defense
Exploring Design Opportunities of Bifunctional Catalysts Using Density Functional Theory and Microkinetic Modeling
Hieu Doan
Date: Tuesday, July 24, 2012

Location: Chemical Engineering Conference Room, S234
Time: 10:00 AM

Committee Chair: Dr. Lars Grabow


Several examples of catalysts that perform multiple site-specific functionalities under steady-state reaction conditions have been reported in the literature. The most common systems are bifunctional catalysts where each of the two distinct sites catalyzes different reaction steps independently. These systems include, but are not limited to, metal alloys, step and terrace sites on a metal nanoparticle or the metal/support interface. In order to study bifunctional mechanisms systematically, we examine the prototypical CO oxidation reaction, which has O2 dissociation and CO2 formation as competing reaction steps, on various mixed-site catalyst models. Using density functional theory and microkinetic modeling as main computational tools, we want to explore bifunctional catalyst design strategies for reactions where multiple functionalities can improve the overall reaction rate. Our results indicate that there are theoretical limits for the achievable activity improvement and bifunctional catalysts do not necessarily outperform single-site catalysts. More specifically, for CO oxidation on bimetallic systems we found that the overall activity is not significantly altered when bifunctional catalysts are considered, but equally active bifunctional catalyst may be tailored from less active and cheaper components.
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