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Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction

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Abstract

The reactivity of Cu, Ag, and Au nanoparticles and of the corresponding (111) surfaces of these elements toward CO oxidation and NO2 reduction has been investigated by means of DFT and DFT-D calculations. The co-adsorption energies of CO and O on Ag and Au surfaces are smaller than that corresponding to Cu surface but the oxidation reaction is energetically more favored for the heavier metals. The adsorption energy of NO2, Eads, is about 50 % larger on nanoparticles than on the metal perfect surfaces, following the almost general rule stating that the lower coordinated sites are those where the interaction is the largest. Interestingly for the co-adsorption and oxidation of CO an increase of reactivity is found for the Au nanoparticles, which is attributed to the large number of low coordinated sites due to the specific shape of this nanoparticle induced by the adsorbates.

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Acknowledgments

This work was supported by the Spanish MICINN grant CTQ2012-30751 and, in part, by the Generalitat de Catalunya 2014SGR97 XRQTC project. F.I acknowledges additional funding through the 2009 ICREA Academia award.

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Authors and Affiliations

  1. Instituto de Física del Sur, CONICET y Departamento de Física, Universidad Nacional del Sur, Av. Alem 1253, 8000, Bahía Blanca, Argentina

    B. Pascucci, G. S. Otero, P. G. Belelli & M. M. Branda

  2. Departament de Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, C/ Martí i Franquès 1, 08028, Barcelona, Spain

    F. Illas

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  1. B. Pascucci
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  2. G. S. Otero
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  3. P. G. Belelli
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  5. M. M. Branda
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Correspondence to M. M. Branda.

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This paper belongs to Topical Collection QUITEL 2013

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Pascucci, B., Otero, G.S., Belelli, P.G. et al. Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction. J Mol Model 20, 2448 (2014). https://doi.org/10.1007/s00894-014-2448-5

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  • DOI: https://doi.org/10.1007/s00894-014-2448-5

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