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DFT calculations on subnanometric metal catalysts: a short review on new supported materials

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Abstract

Metal clusters have been used in catalysis for a long time, even in industrial production protocols, and a large number of theoretical and experimental studies aimed at characterizing their structure and reactivity, either when supported or not, are already present in the literature. Nevertheless, in the last years the advances made in the control of the synthesis and stabilization of subnanometric clusters promoted a renewed interest in the field. The shape and size of sub-nanometer clusters are crucial in determining their catalytic activity and selectivity. Moreover, if supported, subnanometric clusters could be highly influenced by the interactions with the support that could affect geometric and electronic properties of the catalyst. These effects also present in the case of metal nanoparticles assume an even more prominent role in the “subnano world.” DFT-based simulations are nowadays essential in elucidating and unraveling reaction mechanisms. The outstanding position of this corner of science will be highlighted through a selected number of examples present in the literature, concerning the growth and reactivity of subnanometric supported metal catalysts.

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Acknowledgements

Parts of this work were supported by the POLYCAT project (Modern polymer-based catalysts and microflow conditions as key elements of innovations in fine chemical synthesis), funded by the 7th Framework Programme of the European Community; GA: CP-IP 246095; http://polycat-fp7.eu/ and by the SusFuelCat project (Sustainable fuel production by aqueous phase reforming–understanding catalysis and hydrothermal stability of carbon supported noble metals), funded by the 7th Framework Programme of the European Community; GA: CP-IP 310490; http://cordis.europa.eu/projects/rcn/106702_en.html.

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Author notes

  1. Roberto Schimmenti

    Present address: Department of Chemical and Biological Engineering, University of Wisconsin-Madison, 1415 Engineering Drive, Madison, WI, 53706, USA

Authors and Affiliations

  1. Dipartimento di Fisica e Chimica dell’Università degli Studi di Palermo, Viale delle Scienze Ed. 17, 90128, Palermo, Italy

    Remedios Cortese, Roberto Schimmenti, Antonio Prestianni & Dario Duca

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  1. Remedios Cortese
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  2. Roberto Schimmenti
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  3. Antonio Prestianni
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  4. Dario Duca
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Correspondence to Dario Duca.

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Cortese, R., Schimmenti, R., Prestianni, A. et al. DFT calculations on subnanometric metal catalysts: a short review on new supported materials. Theor Chem Acc 137, 59 (2018). https://doi.org/10.1007/s00214-018-2236-x

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