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Computational Design of Clusters for Catalysis

机译：催化簇的计算设计

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When small clusters are studied in chemical physics or physical chemistry, one perhaps thinks of the fundamental aspects of cluster electronic structure, or precision spectroscopy in ultracold molecular beams. However, small clusters are also of interest in catalysis, where the cold ground state or an isolated cluster may not even be the right starting point. Instead, the big question is: What happens to cluster-based catalysts under real conditions of catalysis, such as high temperature and coverage with reagents? Myriads of metastable cluster states become accessible, the entire system is dynamic, and catalysis may be driven by rare sites present only under those conditions. Activity, selectivity, and stability are highly dependent on size, composition, shape, support, and environment. To probe and master cluster catalysis, sophisticated tools are being developed for precision synthesis, operando measurements, and multiscale modeling. This review intends to tell the messy story of clusters in catalysis.
机译：当在化学物理学或物理化学中研究小簇时，一个也许思考集群电子结构的基本方面，或超薄分子束中的精密光谱。然而，小簇在催化中也感兴趣，其中冷地态或隔离的群体甚至可能甚至没有正确的起点。相反，大问题是：基于簇的催化剂在催化条件下会发生什么，例如高温和试剂的覆盖？无数的亚稳态集群状态变得可访问，整个系统是动态的，并且催化可能仅由罕见的网站驱动，仅在这些条件下存在。活动，选择性和稳定性高度依赖于尺寸，组成，形状，支持和环境。对于探测和掌握群集催化，正在开发精密合成，Operando测量和多尺度建模的复杂工具。该审查打算在催化中讲述群集的杂乱故事。

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