CAREER: Hybrid Theoretical/Experimental Studies of Metal/Metal-Oxide Interface Chemistry: The Role of Oxide Support in Au/Oxide Catalytic Activity

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AbstractProposal Title: CAREER: Hybrid theoretical/experimental studies of metal/metal-oxide interface chemistry: the role of oxide support in Au/oxide catalysts Proposal Number: CTS-0543067Principal Investigator: Suljo LinicInstitution: University of MichiganAnalysis (rationale for decision):This project will create sophisticated theoretical and experimental tools aimed at advancing predictive theories of materials and developing concepts that will be helpful in the design of heterogeneous catalysts. Oxide supports (TiO2, Fe2O3, Al2O3, SiO2) play a crucial role in the activity and selectivity of supported Au nano-catalysts. This project will employ a hybrid theoretical/experimental approach combining Density Functional Theory (DFT) calculations and well-defined surface science experiments to address the issue of chemical activity at metal/oxide interfaces. The elementary chemical transformations of diatomic adsorbates (O2 and H2) will be addressed, as well as the underlying physical factors governing the enhanced catalytic activity at the interface of Au and reducible or irreducible oxides. The insights obtained in this project will present an excellent starting point in the development of a predictive theory of metal/oxide interface chemistry, which is of interest in the fields of heterogeneous catalysis, microelectronics, and chemical sensors. The broader impacts of this CAREER project will be highly relevant to current technology since the chemistry of H2 and O2 over Au/oxide catalysts is important for low-T propylene epoxidation, CO oxidation, and PROX (preferential CO oxidation). The utility of the combined use of experiment and theory to tackle complex issues in heterogeneous catalysis and materials science will also be exploited in the educational and outreach activities. The central educational objective will be to promote a molecular approach to science and technology with an emphasis on interdisciplinary learning. The educational objectives will be accomplished via: (1) multiple outreach activities (2) new course development, and (3) educational module development. The outreach activities will introduce cutting edge science and technology to local minority elementary, high school, and college students. A new course will integrate state-of-the-art electronic structure calculation methods into the engineering curriculum. Educational material will also be developed which address the communication gaps that exist among solid state physics, surface chemistry, and reaction engineering for efforts related to gas-solid chemistry.