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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
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2017 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 19, no 12, p. 8530-8540Article 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 Society of Chemistry, 2017. Vol. 19, no 12, p. 8530-8540
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-205453DOI: 10.1039/c7cp00344gISI: 000397860900045PubMedID: 28288218OAI: oai:DiVA.org:kth-205453DiVA, id: diva2:1097283
Note

QC 20170522

Available from: 2017-05-22 Created: 2017-05-22 Last updated: 2017-11-13Bibliographically approved

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