论文标题
一项关于原始和功能化石墨烯纳米平板电脑的光谱表征和分子动力学模拟的全面研究
A Comprehensive Study on the Spectroscopic Characterization and Molecular Dynamics Simulation of Pristine and Functionalized Graphene Nanoplatelets for Gas Sensing Applications
论文作者
论文摘要
石墨烯纳米片(GNP)是气体传感应用的有前途的候选者,因为它们具有较高的表面积与体积比,高电导率和高温稳定性。此外,它们的合成成本较小,并且轻巧,使它们比其他2D碳基材料更具吸引力。在本文中,使用拉曼光谱法,傅立叶光谱镜头,X射线光电向光谱和X-RAY扩散(X-Ray factraction(X-Ray factraction)的作用(X-RAD)的效果(X-RAD)的效果(X-RAD)的效果(X-RAD)构成了X-RD范围,从而研究了原始和功能化GNP的表面和结构特性,特别是与羧基,氨,氨基,羧基,氮,氧,氧,氧气,氧气和氩气的表面和结构特性。和振动特性。我们将观察到的拉曼光谱中的某些特征归因于功能化GNP浓度的变化。 XRD结果显示,功能化的GNP样品的晶体大小较小,这些大小与扫描电子显微镜获得的图像一致。最后,采用分子动力学模拟来更好地了解原始GNP的拉曼和吸附特性。
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.