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Ab initio Study of Hydrogen Adsorption on Metal-Decorated Borophene-Graphene Bilayer

Author

Listed:
  • Konstantin S. Grishakov

    (Department of Condensed Matter Physics, National Research Nuclear University “MEPhI”, Kashirskoe Sh. 31, 115409 Moscow, Russia)

  • Konstantin P. Katin

    (Department of Condensed Matter Physics, National Research Nuclear University “MEPhI”, Kashirskoe Sh. 31, 115409 Moscow, Russia
    Laboratory of Computational Design of Nanostructures, Nanodevices and Nanotechnologies, Research Institute for the Development of Scientific and Educational Potential of Youth, Aviatorov Str. 14/55, 119620 Moscow, Russia)

  • Alexey I. Kochaev

    (Research and Education Center “Silicon and Carbon Nanotechnologies”, Ulyanovsk State University, 42 Leo Tolstoy Str., 432017 Ulyanovsk, Russia)

  • Savas Kaya

    (Department of Chemistry, Faculty of Science, Cumhuriyet University, Sivas 58140, Turkey)

  • Margarita A. Gimaldinova

    (Department of Condensed Matter Physics, National Research Nuclear University “MEPhI”, Kashirskoe Sh. 31, 115409 Moscow, Russia)

  • Mikhail M. Maslov

    (Department of Condensed Matter Physics, National Research Nuclear University “MEPhI”, Kashirskoe Sh. 31, 115409 Moscow, Russia
    Laboratory of Computational Design of Nanostructures, Nanodevices and Nanotechnologies, Research Institute for the Development of Scientific and Educational Potential of Youth, Aviatorov Str. 14/55, 119620 Moscow, Russia)

Abstract

We studied the hydrogen adsorption on the surface of a covalently bonded bilayer borophene-graphene heterostructure decorated with Pt, Ni, Ag, and Cu atoms. Due to its structure, the borophene-graphene bilayer combines borophene activity with the mechanical stability of graphene. Based on the density functional theory calculations, we determined the energies and preferred adsorption sites of these metal atoms on the heterostructure’s borophene surface. Since boron atoms in different positions can have different reactivities with respect to metal atoms, we considered seven possible adsorption positions. According to our calculations, all three metals adsorb in the top position above the boron atom and demonstrate catalytic activity. Among the metals considered, copper had the best characteristics. Copper-decorated heterostructure possesses a feasible near-zero overpotential for hydrogen evolution reaction. However, the borophene-graphene bilayer decorated with copper is unstable with respect to compression. Small deformations lead to irreversible structural changes in the system. Thus, compression cannot be used as an effective mechanism for additional potential reduction.

Suggested Citation

  • Konstantin S. Grishakov & Konstantin P. Katin & Alexey I. Kochaev & Savas Kaya & Margarita A. Gimaldinova & Mikhail M. Maslov, 2021. "Ab initio Study of Hydrogen Adsorption on Metal-Decorated Borophene-Graphene Bilayer," Energies, MDPI, vol. 14(9), pages 1-8, April.
    • Handle: RePEc:gam:jeners:v:14:y:2021:i:9:p:2473-:d:543652
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    Cited by:

    1. Junyang Ding & Wenxian Liu & Shusheng Zhang & Jun Luo & Xijun Liu, 2023. "A Mini Review: Recent Advances in Asymmetrically Coordinated Atom Sites for High-Efficiency Hydrogen Evolution Reaction," Energies, MDPI, vol. 16(6), pages 1-18, March.

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