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Published March 2018 | Published
Journal Article Open

Perspective: Size selected clusters for catalysis and electrochemistry

Abstract

Size-selected clusters containing a handful of atoms may possess noble catalytic properties different from nano-sized or bulk catalysts. Size- and composition-selected clusters can also serve as models of the catalytic active site, where an addition or removal of a single atom can have a dramatic effect on their activity and selectivity. In this perspective, we provide an overview of studies performed under both ultra-high vacuum and realistic reaction conditions aimed at the interrogation, characterization, and understanding of the performance of supported size-selected clusters in heterogeneous and electrochemical reactions, which address the effects of cluster size, cluster composition, cluster–support interactions, and reaction conditions, the key parameters for the understanding and control of catalyst functionality. Computational modeling based on density functional theory sampling of local minima and energy barriers or ab initio molecular dynamics simulations is an integral part of this research by providing fundamental understanding of the catalytic processes at the atomic level, as well as by predicting new materials compositions which can be validated in experiments. Finally, we discuss approaches which aim at the scale up of the production of well-defined clusters for use in real world applications.

Additional Information

© 2018 Published by AIP Publishing. Received 21 December 2017; accepted 5 February 2018; published online 15 March 2018. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences Materials Science and Engineering (A.H., L.A.C, and S.V.) under Contract No. DE-AC-02-06CH11357. A.F. gratefully acknowledges support from the ERC-AG SEPON project, Italian CNR, and the CINECA Supercomputing Centre within the ISCRA Programme, and the use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.

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August 19, 2023
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