Ahamed

Blöchl

Ciotta

Clark

Clarkson

Cook

Denis

Gordy

Grimme

Jamesdaniel

Kavak

Khazaei

Khulbe

Kresse

Kuganathan

Kumar

Laidlaw

Lalmi

Mahdi

Mallakpour

Mason

Mohan

Monkhorst

Park

Perdew

Press

Renu

Reyes

Salem

Selvanantharajah

Tang

Tsezos

Ullah

Vardhan

Wang

Wani

Yang

Černá

English

Crossref

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

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

Kuganathan, Navaratnarajah

Anurakavan, Sripathmanathan

Abiman, Poobalasingam

Iyngaran, Poobalasuntharam

Gkanas, Evangelos

Chroneos, Alexander

Coventry University Pure Portal

https://pure.coventry.ac.uk/ws/files/44619092/Binder1.pdf

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

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Coventry University Pure Portal