Comprehensive Data via Spectroscopy and Molecular Dynamics of Chemically Treated Graphene Nanoplatelets

Olasunbo Z. Farinre, Hawazin Alghamdi, Swapnil M. Mhatre, Mathew L. Kelley, Adam J. Biacchi, Albert V. Davydov, Christina A. Hacker, Albert F. Rigosi and Prabhakar Misra
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Olasunbo Z. Farinre: Department of Physics and Astronomy, Howard University, Washington, DC 20059, USA
Hawazin Alghamdi: Department of Physics and Astronomy, Howard University, Washington, DC 20059, USA
Swapnil M. Mhatre: Physical Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
Mathew L. Kelley: Physical Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
Adam J. Biacchi: Physical Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
Albert V. Davydov: Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
Christina A. Hacker: Physical Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
Albert F. Rigosi: Physical Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
Prabhakar Misra: Department of Physics and Astronomy, Howard University, Washington, DC 20059, USA

Data, 2022, vol. 7, issue 4, 1-16

Abstract: Graphene nanoplatelets (GnPs) are promising candidates for gas sensing applications because they have a high surface area to volume ratio, high conductivity, and a high temperature stability. The information provided in this data article will cover the surface and structural properties of pure and chemically treated GnPs, specifically with carboxyl, ammonia, nitrogen, oxygen, fluorocarbon, and argon. Molecular dynamics and adsorption calculations are provided alongside characterization data, which was performed with Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), and X-ray diffraction (XRD) to determine the functional groups present and effects of those groups on the structural and vibrational properties. Certain features in the observed Raman spectra are attributed to the variations in concentration of the chemically treated GnPs. XRD data show smaller crystallite sizes for chemically treated GnPs that agree with images acquired with scanning electron microscopy. A molecular dynamics simulation is also employed to gain a better understanding of the Raman and adsorption properties of pure GnPs.

Keywords: graphene nanoplatelets; spectroscopy; molecular modeling; chemical treatment (search for similar items in EconPapers)
JEL-codes: C8 C80 C81 C82 C83 (search for similar items in EconPapers)
Date: 2022
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