Abstract Nitrogen-doped materials are known to possess unique functional properties, making these materials potentially useful for environmental applications, heterogeneous catalysis, and electronics. In this paper we constructed first principles-based models of various polyaromatic structures containing N functionalities to better understand the effect of these functional groups on char Raman spectra. The presence of N functional groups induces active vibrations in the regions between 1400 and 1550 cm−1 and 1605-1650 cm−1. We used these insights to inform the deconvolution of N-doped cellulose char produced between 350 and 700 °C using cellulose/melamine blends 2:1. A consistent increase in the intensity of the D and G bands is observed with temperature, which is related to an increase in size of the aromatic cluster. A consistent decrease in the A (the valley region) band is related to the loss of heteroatoms (mainly N and O) as the carbonization temperature increases from 350 to 700 °C. Although the modeling results reported in this manuscript are used to inform the deconvolution of N-doped char Raman spectra, they are also relevant to study other nanocarbon-based materials.

中文翻译：

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通过拉曼光谱对掺氮炭进行微观结构分析：从第一性原理出发的拉曼位移分析

摘要 众所周知，氮掺杂材料具有独特的功能特性，使这些材料有可能用于环境应用、多相催化和电子学。在本文中，我们构建了包含 N 官能团的各种多环芳烃结构的基于第一原理的模型，以更好地了解这些官能团对炭拉曼光谱的影响。N 官能团的存在会在 1400 和 1550 cm-1 和 1605-1650 cm-1 之间的区域引起主动振动。我们使用这些见解来告知使用纤维素/三聚氰胺混合物 2:1 在 350 到 700 °C 之间生产的 N 掺杂纤维素炭的解卷积。随着温度的升高，观察到 D 和 G 带的强度持续增加，这与芳香族簇的大小增加有关。随着碳化温度从 350°C 增加到 700°C，A（谷区）带的持续减少与杂原子（主要是 N 和 O）的损失有关。尽管本手稿中报告的建模结果用于告知 N 掺杂炭拉曼光谱的解卷积，但它们也与研究其他纳米碳基材料相关。