Computational Design of Clusters for Catalysis

Annual Review of Physical Chemistry
Elisa Jimenez-Izal, Anastassia N Alexandrova

Abstract

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.

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Sep 28, 2018·Physical Chemistry Chemical Physics : PCCP·Katherine A ParrishHeriberto Hernández
Jan 22, 2020·Physical Chemistry Chemical Physics : PCCP·Musahid Ahmed, Oleg Kostko
Mar 23, 2020·The Journal of Chemical Physics·Mark Dittner, Bernd Hartke
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Jan 25, 2020·Accounts of Chemical Research·Zisheng ZhangAnastassia N Alexandrova
Mar 3, 2021·Angewandte Chemie·Borna ZandkarimiAnastassia N Alexandrova
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Dec 4, 2019·The Journal of Physical Chemistry Letters·Xiao-Na LiSheng-Gui He
Dec 23, 2020·Chemical Reviews·Benjamin W J ChenManos Mavrikakis

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Methods Mentioned

BETA
X-ray
scanning tunneling microscopy

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