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

Date

2009-05-28

Author

Barinov, Alexei
Malcıoğlu, Osman Barış
Fabris, Stefano
Sun, Tao
Gregoratti, Luca
Dalmiglio, Matteo
Kiskinova, Maya

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

179
views

0
downloads

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 multicornponent C 1s and O 1s core level spectra that are then interpreted on the basis of DFF 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) coil figurations. The formation of these functional groups is preceded by metastable structures consisting of single O atoms occupying single C vacancies.

Subject Keywords

Carbon nanotubes, Graphene, Oxygen, Layers

URI

https://hdl.handle.net/11511/34295

Journal

JOURNAL OF PHYSICAL CHEMISTRY C

DOI

https://doi.org/10.1021/jp902051d

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Electronic properties of open-ended single wall carbon nanotubes Turker, L; Erkoç, Şakir (2002-01-31) We have investigated the electrostatic, charge and orbital properties of open-ended single-wall carbon nanotubes in zigzag geometry. The calculations were performed by using the AM1-RHF semiempirical molecular orbital method. It has been found that the tubes with smaller radius behave like a metallic solid whereas the tubes with larger radius behave like a metallic hollow cylinder.
Nonlinear vibrations of curved single and doublewalled carbon nanotubes / Samandari, Hamed; Ciğeroğlu, Ender; Department of Mechanical Engineering (2014) In this thesis, effects of Geometric, initial curvature, and van der Waals (vdW) interlayer force nonlinearities on the variation of nonlinear natural frequency of Carbon Nanotubes (CNTs) are investigated in detail throughout several case studies. Galerkin method with a single trial function, which is the eigenfunction of the linear system, is widely used in literature in studying nonlinear vibrations of CNTs. However, eigenfunctions of the nonlinear systems can be significantly different than the eigenfunc...
Simulation of carbon nanotube junction formations Tasci, E; Malcıoğlu, Osman Barış; Erkoc, S (2003-09-12) In this work we have examined the possible formation of a junction between two identical C(10,0) carbon nanotubes. One of the tubes was rotated 90 degrees with respect to the other. Simulation have been performed by means of a molecular-dynamics technique at 1K. For this purpose, we have introduced two stiff layers of graphite positioned above and below the nanotubes. By moving these layers we have created an effective force pushing the tubes closer to each other. In this simulation we have used a semi-empi...
Investigation of glucose electrooxidation mechanism over N-modified metal-doped graphene electrode by density functional theory approach Duzenli, Derya; Önal, Işık; Tezsevin, Ilker (2022-10-01) In this work, various precious and non-precious metals reported in the literature as the most effective catalysts for glucose electrooxidation reaction were investigated by the density functional theory (DFT) approach in order to reveal the mechanisms taking place over the catalysts in the fuel cell. The use of a single-atom catalyst model was adopted by insertion of one Au, Cu, Ni, Pd, Pt, and Zn metal atom on the pyridinic N atoms doped graphene surface (NG). beta form of d-glucose in alkaline solution wa...
Observation of Oscillatory Surface Reactions of Riboflavin, Trolox, and Singlet Oxygen Using Single Carbon Nanotube Fluorescence Spectroscopy Sen, Fatih; Boghossian, Ardemis A.; Sen, Selda; Ulissi, Zachary W.; Zhang, Jingqing; Strano, Michael S. (2012-12-01) Single-molecule fluorescent microscopy allows semiconducting single-walled carbon nanotubes (SWCNTs) to detect the adsorption and desorption of single adsorbate molecules as a stochastic modulation of emission intensity. In this study, we identify and assign the signature of the complex decomposition and reaction pathways of riboflavin in the presence of the free radical scavenger Trolox using DNA-wrapped SWCNT sensors dispersed onto an aminopropyltriethoxysilane (APTES) coated surface. SWCNT emission is qu...

Citation Formats

A. Barinov et al., “Initial Stages of Oxidation on Graphitic Surfaces: Photoemission Study and Density Functional Theory Calculations,” JOURNAL OF PHYSICAL CHEMISTRY C, pp. 9009–9013, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/34295.