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

摘要建议标题：职业生涯：金属/金属-氧化物界面化学的混合理论/实验研究：氧化物在Au/氧化物催化剂中的作用建议编号：CTS-0543067主要研究员：Suljo LinicInstitution：密歇根大学分析(决策的基本原理)：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_2O_3、Al_2O_3、SiO_2)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。该项目将采用结合密度泛函理论(DFT)计算和明确定义的表面科学实验的混合理论/实验方法来解决金属/氧化物界面上的化学活性问题。将讨论双原子吸附体(O2和H2)的基本化学转化，以及控制Au和可还原或不可还原氧化物界面上增强催化活性的潜在物理因素。在这个项目中获得的见解将为金属/氧化物界面化学预测理论的发展提供一个很好的起点，该理论在多相催化、微电子学和化学传感器领域具有重要意义。这个职业项目的更广泛的影响将与当前的技术高度相关，因为在Au/Oxide催化剂上的H2和O2的化学对低T丙烯环氧化、CO氧化和PROX(优先CO氧化)非常重要。还将在教育和宣传活动中利用实验和理论相结合的方法来解决多相催化和材料科学中的复杂问题。教育的中心目标将是促进科学和技术的分子方法，强调跨学科学习。教育目标将通过：(1)多项外展活动(2)开发新课程和(3)开发教育模块来实现。外展活动将向当地少数民族中小学生和大学生介绍尖端科学技术。一门新课程将把最先进的电子结构计算方法整合到工程课程中。还将开发教育材料，解决固体物理、表面化学和反应工程之间存在的沟通差距，以开展与气固化学相关的工作。

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.