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Oxidation states of graphene: Insights from computational spectroscopy
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-0007-0394
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2009 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 131, no 24Article in journal (Refereed) Published
Abstract [en]

When it is oxidized, graphite can be easily exfoliated forming graphene oxide (GO). GO is a critical intermediate for massive production of graphene, and it is also an important material with various application potentials. With many different oxidation species randomly distributed on the basal plane, GO has a complicated nonstoichiometric atomic structure that is still not well understood in spite of intensive studies involving many experimental techniques. Controversies often exist in experimental data interpretation. We report here a first principles study on binding energy of carbon 1s orbital in GO. The calculated results can be well used to interpret experimental x-ray photoelectron spectroscopy (XPS) data and provide a unified spectral assignment. Based on the first principles understanding of XPS, a GO structure model containing new oxidation species epoxy pair and epoxy-hydroxy pair is proposed. Our results demonstrate that first principles computational spectroscopy provides a powerful means to investigate GO structure.

Place, publisher, year, edition, pages
2009. Vol. 131, no 24
Keyword [en]
ab initio calculations, binding energy, density functional theory, graphene, oxidation, X-ray photoelectron spectra, graphite oxide, functionalized graphene, mechanical-properties, epitaxial graphene, approximation, films, molecules, behavior, sheets, energy
URN: urn:nbn:se:kth:diva-19091DOI: 10.1063/1.3276339ISI: 000273217000035ScopusID: 2-s2.0-73649084424OAI: diva2:337138
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-01-28Bibliographically approved

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Zhang, WenhuaLuo, Yi
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