Initial Stages of Oxidation on Graphitic Surfaces: Photoemission Study and Density Functional Theory Calculations

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• 作者：Alexei Barinov ; O. Bari Malciolu ; Stefano Fabris ; Tao Sun ; Luca Gregoratti ; Matteo Dalmiglio ; Maya Kiskinova
• 刊名：Journal of Physical Chemistry C
• 出版年：2009
• 出版时间：May 28, 2009
• 年：2009
• 卷：113
• 期：21
• 页码：9009-9013
• 全文大小：159K
• 年卷期：v.113,no.21(May 28, 2009)
• ISSN：1932-7455

文摘

The initial oxidation stages of perfect and defective graphitic surfaces exposed to atomic oxygen have been studied with a combined high-resolution photoemission spectroscopy (HR-PES) and density functional theory (DFT) computational approach. The resulting oxygen-containing surface functional groups are identified by analyzing the multicomponent C 1s and O 1s core level spectra that are then interpreted on the basis of DFT calculations. In the initial oxidation stage, epoxy groups are formed on perfect graphene, whereas the preferential adsorption of the O atoms on the vacancies of the defective surfaces results in structures containing pairs of oxygen atoms in ether and carbonyl (semiquinone) configurations. The formation of these functional groups is preceded by metastable structures consisting of single O atoms occupying single C vacancies.