Perspective: Size selected clusters for catalysis and electrochemistry

Halder, Avik; Curtiss, Larry A.; Fortunelli, Alessandro; Vajda, Stefan

doi:10.1063/1.5020301

Title: Perspective: Size selected clusters for catalysis and electrochemistry

Journal Article · Thu Mar 15 00:00:00 EDT 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5020301· OSTI ID:1426487

^[1]; Curtiss, Larry A. ^[1];

^[2]; Vajda, Stefan ^[3]

Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
CNR-ICCOM, Consiglio Nazionale delle Ricerche, Pisa (Italy); California Inst. of Technology (CalTech), Pasadena, CA (United States). Materials and Process Simulation Center
Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division; Univ. of Chicago, IL (United States). Institute for Molecular Engineering

We report that 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 modelling 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. Lastly, we discuss approaches which aim at the scale up of the production of well-defined clusters for use in real world applications.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1426487

Alternate ID(s):: OSTI ID: 1426340

Journal Information:: Journal of Chemical Physics, Vol. 148, Issue 11; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 69 works

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Exploring Computational Design of Size-Specific Subnanometer Clusters Catalysts Ferguson, Glen Allen; Mehmood, Faisal; Rankin, Rees B. Topics in Catalysis, Vol. 55, Issue 5-6 https://doi.org/10.1007/s11244-012-9804-4	journal	April 2012
Boron Switch for Selectivity of Catalytic Dehydrogenation on Size-Selected Pt Clusters on Al ₂ O ₃ Ha, Mai-Anh; Baxter, Eric T.; Cass, Ashley C. Journal of the American Chemical Society, Vol. 139, Issue 33 https://doi.org/10.1021/jacs.7b05894	journal	August 2017
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Effect of the TiO₂ Reduction State on the Catalytic CO Oxidation on Deposited Size-Selected Pt Clusters Bonanni, Simon; Aït-Mansour, Kamel; Harbich, Wolfgang Journal of the American Chemical Society, Vol. 134, Issue 7, p. 3445-3450 https://doi.org/10.1021/ja2098854	journal	February 2012
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Structural, Electronic, and Impurity-Doping Effects in Nanoscale Chemistry: Supported Gold Nanoclusters. Haekkinen, Hannu; Abbet, Stephane; Sanchez, Antonio ChemInform, Vol. 34, Issue 21 https://doi.org/10.1002/chin.200321014	journal	May 2003

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