Comprehensive Data via Spectroscopy and Molecular Dynamics of Chemically Treated Graphene Nanoplatelets
Comprehensive Data via Spectroscopy and Molecular Dynamics of Chemically Treated Graphene Nanoplatelets
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DOI：
10.3390/data7040038
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发表时间：
2022-03
期刊：
影响因子：
2.6
通讯作者：
Olasunbo Z. Farinre;Hawazin Alghamdi;S. Mhatre;Mathew L. Kelley;A. Biacchi;A. Davydov;C. Hacker;A. Rigosi;P. Misra
中科院分区：
文献类型：
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作者：
Olasunbo Z. Farinre;Hawazin Alghamdi;S. Mhatre;Mathew L. Kelley;A. Biacchi;A. Davydov;C. Hacker;A. Rigosi;P. Misra
石墨烯纳米片（GnP）是气体传感应用的有前途的候选者，因为它们具有高表面积与体积比、高电导率和高温稳定性。本数据文章中提供的信息将涵盖纯的和经过化学处理的 GnP 的表面和结构特性，特别是羧基、氨、氮、氧、碳氟化合物和氩气。分子动力学和吸附计算与表征数据一起提供，这些数据通过拉曼光谱、X 射线光电子能谱 (XPS) 和 X 射线衍射 (XRD) 进行，以确定存在的官能团以及这些基团对结构和振动特性的影响。观察到的拉曼光谱中的某些特征归因于化学处理的 GnP 浓度的变化。 XRD 数据显示，经过化学处理的 GnP 的晶粒尺寸较小，这与扫描电子显微镜获取的图像一致。还采用分子动力学模拟来更好地了解纯 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. 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.