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

doi:10.1016/j.physb.2020.412639

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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Abstract

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 language	English
Article number	412639
Number of pages	8
Journal	Physica B: Condensed Matter
Volume	600
Early online date	14 Oct 2020
DOIs	https://doi.org/10.1016/j.physb.2020.412639
Publication status	Published - 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 http://creativecommons.org/licenses/by-nc-nd/4.0/

Keywords

Graphene
Binding energy
Doping
Lead adsorption
DFT

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10.1016/j.physb.2020.412639

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abstract = "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.",

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AU - Chroneos, Alexander

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N2 - 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.

AB - 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.

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

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