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Electrochemical area of graphene-supported metal nanoparticles from an atomistic approach

Journal of Applied Electrochemistry volume 50, pages 421–429 (2020)Cite this article

Abstract

In electrochemical catalysis, parameters such as current, resistance, or capacitance must be referred to the electrochemically exposed area, otherwise they lack physical sense. For this reason it is necessary to know this exposed area as accurately as possible. Although there are several experimental methods to estimate the electrochemically exposed area, these are usually not suitable for different metals and present large errors in measurements, for example when two or more metals are mixed. Moreover, the technical difficulties of carrying out this type of measure mean that it is often necessary to resort to approximations with great error, such as the spherical approach, with the aim of having an approximate value of the area. In this work, Molecular Dynamics simulations were performed to study the morphology of graphene-supported nanoparticles. A method for the calculation of the electrochemically active surface area is proposed and tested for Pt, Au, and Pt/Au nanoalloys. These results are compared with existent experimental data and a model is proposed for the calculation of the electrochemically active area for supported nanoparticles of different sizes.

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Acknowledgements

The authors acknowledge financial support from Consejo Nacional de Investigaciones en Ciencia y Tecnología (CONICET) through Grant PIP 11220150100141CO, FONCyT PICT-2015-2191, FONCyT PICT-2017-0250, Project PUE-2017 CONICET #22920170100092, and SeCyT-UNC. Computational resources were provided by Centro de Cómputo de Alto Desempeño (CCAD-UNC), Universidad Nacional de Córdoba (http://ccad.unc.edu.ar/), in particular the Mendieta Cluster, which is part of SNCAD-MinCyT, and also this work has been partially carried out with resources provided by the CYTED cofounded Thematic Network RICAP (517RT0529). J.C. Jiménez García thanks CONICET for a fellowship.

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Authors and Affiliations

  1. Instituto de Investigaciones en Físico-Química de Córdoba (INFIQC) - CONICET, Córdoba, Argentina

    Juan C. Jiménez-García, Jimena A. Olmos-Asar, Esteban E. Franceschini & Marcelo M. Mariscal

  2. Departamento de Química Teórica y Computacional, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Córdoba, Argentina

    Juan C. Jiménez-García, Jimena A. Olmos-Asar & Marcelo M. Mariscal

  3. Departamento de Físico Química, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Córdoba, Argentina

    Esteban E. Franceschini

Authors
  1. Juan C. Jiménez-García
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  2. Jimena A. Olmos-Asar
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  3. Esteban E. Franceschini
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  4. Marcelo M. Mariscal
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Correspondence to Esteban E. Franceschini or Marcelo M. Mariscal.

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Jiménez-García, J.C., Olmos-Asar, J.A., Franceschini, E.E. et al. Electrochemical area of graphene-supported metal nanoparticles from an atomistic approach. J Appl Electrochem 50, 421–429 (2020). https://doi.org/10.1007/s10800-020-01399-z

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  • DOI: https://doi.org/10.1007/s10800-020-01399-z

Keywords

  • Graphene
  • PEMFC
  • Molecular Dynamics
  • Catalysis
  • Electrochemical area