Hydrodeoxygenation mechanism of Acetaldehyde on Ru(0001), RuO2(110), and RuO2/TiO2(110) from first-principles investigations

dc.contributor.advisorGrabow, Lars C.
dc.contributor.committeeMemberEpling, William S.
dc.contributor.committeeMemberBrankovic, Stanko R.
dc.creatorBaek, Byeongjin
dc.date.accessioned2015-08-16T03:54:09Z
dc.date.available2015-08-16T03:54:09Z
dc.date.createdMay 2013
dc.date.issued2013-05
dc.date.updated2015-08-16T03:54:09Z
dc.description.abstractHydrodeoxygenation (HDO) of acetaldehyde, a surrogate molecule for the ca. 400 oxygenates in bio-oil, is explored on Ru(0001), RuO2(110), and a RuO2/TiO2(110) overlayer surface using periodic density functional theory. Under typical HDO reaction conditions, the oxide surfaces are partially reduced and have bridging hydroxyls. Upon additional hydrogen adsorption, these surfaces form oxygen vacancies, which play a key role for the adsorption of acetaldehyde. Subsequent acetaldehyde isomerization favors C-O scission and leads selectively to the formation of ethylene on both RuO2 and RuO2/TiO2 surfaces. In contrast, decarbonylation (C-C scission) and carbon deposition is more likely to occur on the metallic Ru(0001) surface. Overall, the rutile RuO2 and RuO2/TiO2 surfaces seem more promising for selective C-O bond breaking than the metallic Ru(0001) surface. A more detailed understanding of catalytic differences between metals and metal-oxides for HDO is necessary to develop novel catalysts that can lead to an increased utilization of biofuels.
dc.description.departmentChemical and Biomolecular Engineering, Department of
dc.format.digitalOriginborn digital
dc.format.mimetypeapplication/pdf
dc.identifier.urihttp://hdl.handle.net/10657/966
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.subjectHydrodeoxygenation (HDO)
dc.subjectDFT
dc.subjectRuO2
dc.subjectRu
dc.subject.lcshChemical engineering
dc.titleHydrodeoxygenation mechanism of Acetaldehyde on Ru(0001), RuO2(110), and RuO2/TiO2(110) from first-principles investigations
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

Files

Original bundle

Now showing 1 - 1 of 1
Loading...
Thumbnail Image
Name:
BAEK-THESIS-2013.pdf
Size:
61.92 MB
Format:
Adobe Portable Document Format

License bundle

Now showing 1 - 1 of 1
No Thumbnail Available
Name:
LICENSE.txt
Size:
1.84 KB
Format:
Plain Text
Description: