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A Density Functional Theory Study of CO2 Interaction with Brookite TiO2


Abstract Over the past years, an interest has arisen in resolving two major issues: increased carbon dioxide (CO2) emissions and depleting energy resources. A convenient solution would be a process that could simultaneously use CO2 while producing energy. The photocatalytic reduction of CO2 to fuels over the photocatalyst titanium dioxide (TiO2) is such a process. However, this process is presently inefficient and unsuitable for industrial applications. A step toward making this process more effective is to alter TiO2 based photocatalysts to improve their activity. The interactions of CO2 with oxygen-deficient and unmodified (210) surfaces of brookite TiO2 were studied using first-principle calculations on cluster systems. Charge and spin density an... (more)
Created Date 2012
Contributor Rodriguez, Monique M. (Author) / Andino, Jean M (Advisor) / Nielsen, David R (Committee member) / Dai, Lenore (Committee member) / Arizona State University (Publisher)
Subject Chemical engineering / brookite / CO2 photoreduction / photocatalysis / TiO2
Type Masters Thesis
Extent 83 pages
Language English
Copyright
Reuse Permissions All Rights Reserved
Note M.S. Chemical Engineering 2012
Collaborating Institutions Graduate College / ASU Library
Additional Formats MODS / OAI Dublin Core / RIS


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Description Dissertation/Thesis