A Comprehensive Study on the Spectroscopic Characterization and Molecular Dynamics Simulation of Pristine and Functionalized Graphene Nanoplatelets for Gas Sensing Applications

TL;DR

This study investigates the structural, vibrational, and adsorption properties of pristine and functionalized graphene nanoplatelets using spectroscopic techniques and molecular dynamics simulations to enhance gas sensing capabilities.

Contribution

It provides a comprehensive analysis combining experimental spectroscopy and simulations to understand functionalized GnPs for gas sensing applications, highlighting the effects of various functional groups.

Findings

Functional groups influence Raman spectral features.

Functionalized GnPs have smaller crystallite sizes.

Simulations reveal insights into Raman and adsorption behaviors.

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. Also, they cost less to synthesize, and they are lightweight, making them even more attractive than other 2D carbon-based materials. In this paper, the surface and structural properties of pristine and functionalized GnPs, specifically with carboxyl, ammonia, carboxyl, nitrogen, oxygen, fluorocarbon, and argon, were examined with Raman spectroscopy, Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy and X-ray diffraction (XRD) to determine the functional groups present and effects of those groups on the structural and vibrational properties. We attribute certain features in the observed Raman spectra to the variations in concentration of the functionalized GnPs. XRD results show smaller crystallite sizes for functionalized GnPs samples that agree with images acquired with scanning electron microscopy. Lastly, a molecular dynamics simulation is employed to gain a better understanding of the Raman and adsorption properties of pristine GnPs.