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

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dc.contributor.advisorGrabow, Lars C.
dc.contributor.committeeMemberHarold, Michael P.
dc.contributor.committeeMemberBrankovic, Stanko R.
dc.creatorDoan, Hieu
dc.date.accessioned2014-11-21T18:10:43Z
dc.date.available2014-11-21T18:10:43Z
dc.date.createdAugust 2012
dc.date.issued2012-08
dc.date.updated2014-11-21T18:10:43Z
dc.description.abstractSeveral 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.
dc.description.departmentChemical and Biomolecular Engineering, Department of
dc.format.digitalOriginborn digital
dc.format.mimetypeapplication/pdf
dc.identifier.urihttp://hdl.handle.net/10657/767
dc.language.isoeng
dc.rightsThe 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).
dc.subjectBifunctional catalyst
dc.subjectDensity functional theory
dc.subjectMicrokinetic modeling
dc.subjectSabatier principle
dc.subjectDescriptor-based analysis
dc.subjectVolcano plot
dc.subject.lcshChemical engineering
dc.titleExploring Design Opportunities of Bifunctional Catalysts Using Density Functional Theory and Microkinetic Modeling
dc.type.dcmiText
dc.type.genreThesis
thesis.degree.collegeCullen College of Engineering
thesis.degree.departmentChemical and Biomolecular Engineering, Department of
thesis.degree.disciplineChemical Engineering
thesis.degree.grantorUniversity of Houston
thesis.degree.levelMasters
thesis.degree.nameMaster of Science

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