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A DFT study of the interplay between dopants and oxygen functional groups over the graphene basal plane - implications in energy-related applications
Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia..
Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia..
Univ Belgrade, Fac Phys Chem, Studentski Trg 12-16, Belgrade 11158, Serbia.;Serbian Acad Arts & Sci, Knez Mihajlova 35, Belgrade 11000, Serbia..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Dept Mat Sci & Engn, Brinellvagen 23, S-10044 Stockholm, Sweden..
2017 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 19, no 12, 8530-8540 p.Article in journal (Refereed) Published
Abstract [en]

Understanding the ways graphene can be functionalized is of great importance for many contemporary technologies. Using density functional theory calculations we investigate how vacancy formation and substitutional doping by B, N, P and S affect the oxidizability and reactivity of the graphene basal plane. We find that the presence of these defects enhances the reactivity of graphene. In particular, these sites act as strong attractors for OH groups, suggesting that the oxidation of graphene could start at these sites or that these sites are the most difficult to reduce. Scaling between the OH and H adsorption energies is found on both reduced and oxidized doped graphene surfaces. Using the O-2 molecule as a probe we show that a proper modelling of doped graphene materials has to take into account the presence of oxygen functional groups.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY , 2017. Vol. 19, no 12, 8530-8540 p.
National Category
Physical Chemistry Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-320039DOI: 10.1039/c7cp00344gISI: 000397860900045PubMedID: 28288218OAI: oai:DiVA.org:uu-320039DiVA: diva2:1088563
Funder
Swedish Research Council, 348-2012-6196 2014-5993
Available from: 2017-04-13 Created: 2017-04-13 Last updated: 2017-04-13Bibliographically approved

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