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Interaction of epitaxial graphene with heavy metals: towards novel sensing platform
Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Semiconductor Materials. Linköping University, Faculty of Science & Engineering.
2019 (English)In: Nanotechnology, ISSN 0957-4484, E-ISSN 1361-6528, Vol. 30, no 29, article id 294002Article in journal (Refereed) Published
Abstract [en]

Development of next-generation sensors based on graphene materials, especially epitaxial graphene (EG) as the most promising representative, with desirable cross-reactivity to heavy metals (HMs) is of great technological significance in the virtue of enormous impact on environmental sensorics. Nevertheless, the mechanisms by which EG responds to toxic HMs exposure and then produces the output signal are still obscure. In the present study, the nature of interaction of toxic HMs, e.g. Cd, Hg and Pb in neutral charge state and EG on Si-face SiC in the absence and in the presence of pure water solution has been investigated using density functional theory with the inclusion of dispersion correction and cluster model of EG. The gas-phase calculations showed that adsorbed electron-donating Cd and Hg adatoms on EG are most stable when bonded to hollow sites, while Pb species prefer to sit above bridge sites. By using non-covalent interaction analysis, charge decomposition analysis, overlap population density of states analysis and topological analysis, it was found that the interaction between Cd or Hg and EG is non-bonding in nature and is mainly governed by van der Waals forces, while Pb adsorption is followed by the formation of anti-bonding orbitals in vacuum conditions and bonding orbitals in water. The role of solvent in the adsorption behavior of HMs is studied and discussed. The present theoretical analysis is in good agreement with recent experimental results towards discriminative electrochemical analysis of the toxic HMs in aqueous solutions at critically low concentrations.

Place, publisher, year, edition, pages
IOP PUBLISHING LTD , 2019. Vol. 30, no 29, article id 294002
Keywords [en]
epitaxial graphene; heavy metals; interaction; DFT; solvent
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-156885DOI: 10.1088/1361-6528/ab1546ISI: 000466575700001PubMedID: 30939456OAI: oai:DiVA.org:liu-156885DiVA, id: diva2:1318847
Note

Funding Agencies|VR grant [2018-04962, 302791]; SSF grants [SSF GMT14-0077, SSF RMA15-0024]; Angpanneforeningens Forskningsstiftelse [16-541]

Available from: 2019-05-28 Created: 2019-05-28 Last updated: 2019-05-28

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