Amir Farajian (Advisor), Hong Huang (Committee Member), James Menart (Committee Member)
Master of Science in Engineering (MSEgr)
Graphene oxide is a two dimensional material obtained by adsorption of oxygen or oxygen-containing groups on graphene. Stacked layers of graphene oxide constitute graphite oxide. These materials have various applications such as a source material for graphene production, transport support for electron microscopy, flexible organic photovoltaic cells and use in Li-ion batteries. Generation of exfoliated graphene oxide from a graphite oxide precursor is achieved relatively easily in solution as compared to graphene exfoliation. In this study we investigate the details of the graphene oxide exfoliation procedure in solution by calculating the Gibb's free energies and reaction rates. We consider two surface coverages, 50% and 100%, and two adsorption groups; epoxy and hydroxyl groups. The interlayer interactions and stable configurations are calculated using the local density approximation in density functional theory for periodic structures, and molecular mechanics based on universal force field for nanosheets. Our results show that exfoliation of graphene oxide in water happens through intercalation of water molecules between the layers and not through the slide of layers without water intercalation. The feasibility of the former mechanism arises from the stabilization effect of hydrogen bonds as compared to the destabilization effect of increased interlayer distance. We also assess some of the characteristics of graphene oxide materials relevant to applications in renewable and clean energy fields. These characteristics include electronic band structure and lithium storage properties.
Department or Program
Department of Mechanical and Materials Engineering
Year Degree Awarded
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