Exploring Design Opportunities of Bifunctional Catalysts Using Density Functional Theory and Microkinetic Modeling

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. Using density functional theory and microkinetic modeling as the 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 catalysts may be tailored from less active and cheaper components.

Name thesis:degree_name

Master of Science

Level thesis:degree_level

Masters

Discipline thesis:degree_discipline

Chemical Engineering

Grantor

University of Houston

Year dc:date.issued

2012

Author dc:creator

• Doan, Hieu

Advisor dc:contributor.advisor

• Grabow, Lars C.

Committee members dc:contributor.committeemember

• Harold, Michael P.
• Brankovic, Stanko R.

• Bifunctional catalyst
• Density functional theory
• Microkinetic modeling
• Sabatier principle
• Descriptor-based analysis
• Volcano plot

Statement dc:rights

• The author of this work is the copyright owner. UH Libraries and the Texas Digital Library have their permission to store and provide access to this work. Further transmission, reproduction, or presentation of this work is prohibited except with permission of the author(s).

Language dc:language.iso

eng

Handle dc:identifier.uri

http://hdl.handle.net/10657/767

OAI identifier oai:identifier

oai:uh-ir.tdl.org:10657/767