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

摘要提案标题：美洲材料合作组织（CIAM）：催化应用纳米团簇的结构和电子特性提案编号：CTS-0502951首席研究员： Enrique Iglesia机构： 加州大学伯克利分校分析（决定的理由）：该项目涉及含有一种或两种金属原子的纳米尺寸簇的制备，表征和表面反应性。 这些材料是有用的，因为它们能够结合分子并增加其化学转化的速率。 该研究将解决C-H键活化的速率和选择性如何受到这些簇的大小和组成的影响。 小分子中C-H键的活化是形成适合作为燃料电池中的能量载体的H2、可用于微电子器件和电极的碳纳米管以及适合用于生产燃料和化学品的H2-CO混合物的关键步骤。 在这些过程中，天然气中普遍存在的甲烷含有自然界中最强的C-H键之一，在表面上与O2，CO2或H2O分子反应形成这些产物。 这项合作将汇集小团簇物理和化学互补方面的基本技能和专业知识，其中表面反应性的重要细节尚未完全了解。 这些综合努力旨在为具有化学反应表面的纳米尺寸金属簇的结构-功能关系的知识带来前所未有的细节。 更具体地说，这些研究将探索小金属簇在它们作为催化剂的条件下的性质，这些催化剂通常会干扰它们的结构和表面组成，使其在非反应性环境中的低得多的温度下普遍存在，并且还可能导致表面流动性和几乎无定形的暴露表面。 小的催化簇在反应条件下的这些属性将允许评估目前用于表面反应的分子模拟的簇模型的保真度，并提供更忠实的表示，这样的集群，如果需要的话。 这项研究工作跨越了物理和化学界之间的学科界限，以探索燃料生产，能源使用和基本化学品可持续制造中的一些最相关的问题。开发和使用的方法和途径将广泛影响正在进行的进展，在原子级表征的表面在小结构，并将评估需要包括快速动态的表面在小集群内的理论描述其电子性质和化学反应性。 拟议的合作在阿根廷、美国、这两个新兴经济体拥有丰富的人力和自然资源及潜力，在科学和经济增长方面至关重要。

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.