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

摘要提案标题：职业：金属/金属氧化物界面化学的混合理论/实验研究：氧化物载体在Au/氧化物催化剂中的作用提案编号：CTS-0543067主要研究者： Suljo Linic机构： 该项目将创建复杂的理论和实验工具，旨在推进材料的预测理论，并开发有助于多相催化剂设计的概念。 氧化物载体（TiO 2、Fe 2 O3、Al 2 O3、SiO2）对负载型Au纳米催化剂的活性和选择性起着至关重要的作用。该项目将采用混合理论/实验方法，结合密度泛函理论（DFT）计算和明确的表面科学实验，以解决金属/氧化物界面的化学活性问题。 双原子吸附物（O2和H2）的基本化学转化将得到解决，以及控制增强的催化活性在界面处的Au和可还原或不可还原的氧化物的基本物理因素。在这个项目中获得的见解将在金属/氧化物界面化学的预测理论的发展，这是在多相催化，微电子学和化学传感器领域的兴趣提出了一个很好的起点。该CAREER项目的更广泛影响将与当前技术高度相关，因为H2和O2在Au/氧化物催化剂上的化学对于低T丙烯环氧化、CO氧化和PROX（优先CO氧化）是重要的。在教育和推广活动中，还将利用实验和理论的结合来解决多相催化和材料科学中的复杂问题。中心教育目标将是促进科学和技术的分子方法，重点是跨学科学习。教育目标将通过以下方式实现：（1）多种推广活动（2）新课程开发，以及（3）教育模块开发。外展活动将向当地少数民族小学、高中和大学生介绍尖端科学和技术。 一门新课程将把最先进的电子结构计算方法融入工程课程。 还将开发教育材料，以解决固态物理学，表面化学和反应工程之间存在的沟通差距，以促进与气固化学有关的努力。

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.