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Computer simulation of the effective double layer occurring on a catalyst surface under electro-chemical promotion conditions

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Abstract

In this work, the structural and energetic properties of two typical catalytic surfaces, Na/Pt(111) and O/Pt(111), are studied by means of quantum mechanical calculations and Monte Carlo Grand Canonical simulations. The simulations were performed with electrostatic potentials at different truncation schemes. In order to elucidate the modification of catalyst surfaces produced by the backspillover of ionic species onto Pt(111), the electrostatic field at the interface due to the electric double layer was also analyzed.

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Acknowledgments

This work was supported by PIP 5901/05 CONICET, Program BID 1728/OC-AR PICT 06-12485, Agencia Córdoba Ciencia and SECyT UNC, Argentina. We wish to thank C. Mosconi for language assistance.

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Authors and Affiliations

  1. INFIQC, Unidad de Matemática y Física, Fac. de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, 5000, Cordoba, Argentina

    E. P. M. Leiva, C. Vázquez, M. I. Rojas & M. M. Mariscal

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  1. E. P. M. Leiva
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  2. C. Vázquez
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  3. M. I. Rojas
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  4. M. M. Mariscal
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Correspondence to E. P. M. Leiva.

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Leiva, E.P.M., Vázquez, C., Rojas, M.I. et al. Computer simulation of the effective double layer occurring on a catalyst surface under electro-chemical promotion conditions. J Appl Electrochem 38, 1065–1073 (2008). https://doi.org/10.1007/s10800-008-9539-x

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  • DOI: https://doi.org/10.1007/s10800-008-9539-x

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