Adsorption of lead on the surfaces of pristine and B, Si and N-doped graphene

Navaratnarajah Kuganathan, Sripathmanathan Anurakavan, Poobalasingam Abiman, Poobalasuntharam Iyngaran, Evangelos Gkanas, Alexander Chroneos

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    The efficacy of graphene and graphene doped with B, Si and N surfaces for the removal of Pb atom is examined by utilising density functional theory calculations. The results show that the binding energy of a single Pb atom on pristine graphene surface is −0.71 eV with the charge transfer of 0.42 electros from Pb to the surface. There is a significant enhancement observed in the binding on the surfaces of B-doped graphene (−1.46 eV) and Si-doped graphene (−2.37 eV) with the transfer of 1.48 and 1.92 electrons to their respective surfaces. The binding energy for the N-doped graphene is endothermic (+0.42 eV) due to negligible charge transfer between the Pb and the doped surface. The intense binding nature between Pb and pristine as well as the doped graphene structures is introduced, analysed and discussed in terms of bond distances, binding energies, Bader charges and electronic structures.
    Original languageEnglish
    Article number412639
    Number of pages8
    JournalPhysica B: Condensed Matter
    Early online date14 Oct 2020
    Publication statusPublished - 1 Jan 2021

    Bibliographical note

    NOTICE: this is the author’s version of a work that was accepted for publication in Physica B: Condensed Matter. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Physica B: Condensed Matter 600,(2020) DOI: 10.1016/j.physb.2020.412639

    © 2020, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International


    • Graphene
    • Binding energy
    • Doping
    • Lead adsorption
    • DFT


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