Inter-American Materials Collaboration (CIAM): Structural and Electronic characteristics of nanoclusters with catalytic properties

美洲材料合作组织 (CIAM)：具有催化性能的纳米团簇的结构和电子特性

• 批准号: 0502951
• 负责人: Enrique Iglesia
• 金额: $ 6万
• 依托单位: University of California-Berkeley
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-05-01 至 2009-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0502951&HistoricalAwards=false
• 关键词: Inter; American; Materials; Collaboration; CIAM

AbstractProposal Title: Inter-American Materials Collaboration (CIAM): Structural and Electronic Characteristics of Nanoclusters with Catalytic Applications Proposal Number: CTS-0502951Principal Investigator: Enrique IglesiaInstitution: University of California-BerkeleyAnalysis (rationale for decision):This project addresses the preparation, characterization, and surface reactivity of clusters of nanometer size containing one or two types of metal atoms. These materials are useful because of their ability to bind molecules and to increase the rate of their chemical transformations. The research will address how the rate and selectivity of C-H bond activation is influenced by the size and the composition of these clusters. The activation of C-H bonds in small molecules is a critical step in the formation of H2 suitable as an energy carrier in fuel cells, of carbon nanotubes useful in microelectronic devices and electrodes, and of H2-CO mixtures suitable for the production of fuels and chemicals. In these processes, methane, ubiquitous in natural gas and containing one of strongest C-H bonds in nature, reacts on surfaces with O2, CO2, or H2O molecules to form these products. This collaboration will bring together essential skills and expertise in complementary aspects of the physics and chemistry of small clusters with important details of surface reactivity not yet fully understood. These combined efforts aim to bring unprecedented details to the knowledge of structure-function relations for nanometer-sized metal clusters with chemically reactive surfaces. More specifically, the studies will explore the nature of small metal clusters at the conditions in which they function as catalysts, which often perturb their structure and surface composition from those prevalent at much lower temperatures in unreactive environments and which can also lead to surface mobility and to nearly amorphous exposed surfaces. These properties of small catalytic clusters at reactive conditions will permit assessment of the fidelity of cluster models currently used in molecular simulations of surface reactions and to provide more faithful representations of such clusters if so required. This research effort crosses disciplinary boundaries between the physics and chemistry communities to probe some of most relevant issues in the production of fuels, the use of energy, and the sustainable manufacturing of essential chemicals. The approach and methods developed and used will impact broadly on-going progress in the atomic-level characterization of surfaces in small structures and will assess the need to include fast dynamics of surfaces in small clusters within theoretical descriptions of their electronic properties and chemical reactivity. The collaboration proposed builds intellectual bridges among complementary groups in Argentina, U.S., and Brazil in areas that are critical to the scientific and economic growth of two emerging economies with significant human and natural resources and potential.

摘要Propopaloposal标题：裔美国人材料合作（CIAM）：具有催化应用的纳米群体的结构和电子特征提案编号：CTS-0502951原理研究者：Enrique Iglesiaininitition：加利福尼亚大学 - 伯克莱克尔大学 - 伯克莱克大学 - 贝克莱克大学 - 贝克尔克尔分析（决策）：本计划的隔离仪的尺寸，尺寸，尺寸和表面尺寸，以及特征的特征，以及特征的特征，以及特征的特征，两种类型的金属原子。 这些材料之所以有用，是因为它们具有结合分子并提高其化学转化速率的能力。 该研究将解决C-H键激活的速率和选择性如何受这些簇的大小和组成的影响。 小分子中C-H键的激活是适用于燃料电池中的能量载体的H2形成的关键步骤，可用于微电子设备和电极以及适合于生产燃料和化学物质的H2-CO混合物的有用。 在这些过程中，甲烷在天然气中无处不在，包含自然界中最强的C-H键之一，在用O2，CO2或H2O分子的表面上反应以形成这些产物。 这项合作将汇集基本技能和专业知识，这些技能和专业知识在小簇的物理和化学方面的互补方面，具有重要的表面反应性细节，但尚未完全了解。 这些合并的努力旨在将前所未有的细节带入具有化学反应性表面的纳米尺寸金属簇的结构功能关系的知识。 更具体地说，这些研究将在它们充当催化剂的条件下探索小型金属簇的性质，这些条件通常会在不反应性的环境下在较低的温度下扰动其结构和表面成分，这也会导致表面迁移率并几乎导致非相态裸露的表面。 在反应性条件下，小型催化簇的这些特性将允许评估当前在表面反应分子模拟中使用的聚类模型的保真度，并在需要时提供更忠实的此类簇的表示。 这项研究工作跨越了物理和化学界之间的纪律界限，以探究燃料生产，能源的使用以及必需化学物质的可持续制造中最相关的问题。开发和使用的方法和方法将影响小结构中表面的原子水平表征的广泛进展，并将评估在其电子性质和化学反应性的理论描述中，在小簇中包括表面快速动态的需求。 拟议的合作提议在阿根廷，美国和巴西的互补群体中建立知识桥梁，这些地区对于两个具有巨大人力和自然资源和潜力的新兴经济体的科学和经济增长至关重要的领域。