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Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: an auxiliary density functional theory study

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Abstract

A first-principles theoretical study employing auxiliary density functional theory was performed to investigate the stability and catalytic activity of Pt4−nNin (n = 0–3) clusters supported on pyridinic N3-doped graphene (PNG) nanoflakes. First, the stability of the tetrahedral Pt4−nNin (n = 0–3) clusters supported on PNG nanoflakes was investigated. After, the O adsorption on Pt4−nNin (n = 0–3) clusters supported on PNG nanoflakes was studied as prototype systems to investigate the catalytic activity of PtNi alloy clusters supported on PNG nanoflakes for the oxygen reduction reaction (ORR). The computed interaction energy between the Pt4−nNin (n = 1–3) clusters and the PNG nanoflakes is higher than the one of the Pt4 cluster supported on the PNG nanoflake. According to the obtained oxygen adsorption energies, Pt4−nNin (n = 1–3) alloy clusters supported on PNG nanoflakes could be better candidates for the ORR than the Pt4 cluster supported on PNG nanoflakes.

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Acknowledgements

The authors appreciate the funding resources provided by the Tecnológico Nacional de México (TecNM) through the Grant Numbers 10800.21-P.

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Authors and Affiliations

  1. Tecnológico Nacional de México, Instituto Tecnológico del Valle de Etla, Abasolo S/N, Barrio del Agua Buena, 68230, Santiago Suchilquitongo, Oaxaca, Mexico

    H. Cruz-Martínez

  2. Tecnológico Nacional de México, Instituto Tecnológico de Tláhuac II, Camino Real 625, Alcaldía Tláhuac, 13508, Mexico City, Mexico

    H. Rojas-Chávez

  3. Tecnológico Nacional de México, Instituto Tecnológico Superior de Ciudad Hidalgo, Av. Ing. Carlos Rojas Gutiérrez 2120, fracc. Valle de la herradura, 61100, Michoacán, Mexico

    M. A. Valdés-Madrigal

  4. Departamento de Química, Cinvestav, Av. Instituto Politécnico Nacional 2508, Gustavo A. Madero, 07360, Mexico City, Mexico

    L. López-Sosa & P. Calaminici

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  1. H. Cruz-Martínez
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  3. M. A. Valdés-Madrigal
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  4. L. López-Sosa
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Cruz-Martínez, H., Rojas-Chávez, H., Valdés-Madrigal, M.A. et al. Stability and catalytic properties of Pt–Ni clusters supported on pyridinic N-doped graphene nanoflakes: an auxiliary density functional theory study. Theor Chem Acc 141, 46 (2022). https://doi.org/10.1007/s00214-022-02904-7

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