Theoretical and Experimental Study of the Catalytic Role of Substrate Surfaces in Deposition Processes

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dc.contributor.advisorCho, Kyeongjae
dc.creatorAshburn, Nickolas Mitchell
dc.creator.orcid0000-0003-1314-6714
dc.date.accessioned2021-12-08T17:53:38Z
dc.date.available2021-12-08T17:53:38Z
dc.date.created2021-05
dc.date.issued2021-05-04
dc.date.submittedMay 2021
dc.date.updated2021-12-08T17:53:40Z
dc.description.abstractCatalysis is largely important to many processes and aspects of modern technology. Catalysts have crucial roles in chemical synthesis, energy applications from pollution control to liquid fuel refining, and deposition and material growth. As the computers systems and software scales, computational modeling becomes an increasingly effective tool. Without modern computational methods, reaction processes can be slow and difficult to understand as more conventional trial and error methods can be inefficient. To understand these mechanisms that drive the catalytic reactions and aid in the design of new catalysts, density functional theory (DFT) was used in conjunction with experimental techniques to characterize catalytic reactions. In this study DFT is used to elucidate a rationale for surface-gas interaction in a way that give consistent and reliable predictions for catalytic processes. Additionally, the deposition of Co and Ru on various surfaces is investigate along with the role of reactants. These precursors are shown to interact uniquely with different surfaces, where different environmental chemistries allow specific surfaces to act as efficient catalysts facilitating low temperature decomposition when compared to others. We further explain these mechanisms along with a rationale for selective precursor design.
dc.format.mimetypeapplication/pdf
dc.identifier.urihttps://hdl.handle.net/10735.1/9297
dc.language.isoen
dc.subjectHeterogeneous catalysis
dc.subjectDensity functionals
dc.subjectOxidation
dc.subjectAtomic layer deposition
dc.titleTheoretical and Experimental Study of the Catalytic Role of Substrate Surfaces in Deposition Processes
dc.typeThesis
dc.type.materialtext
thesis.degree.departmentMaterials Science and Engineering
thesis.degree.grantorThe University of Texas at Dallas
thesis.degree.levelDoctoral
thesis.degree.namePHD

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