Molecular structure characterization of middle-high rank coal via 13C NMR, XPS, and FTIR spectroscopy

IF 4.6 3区地球科学 Q1 GEOSCIENCES, MULTIDISCIPLINARY

China Geology Pub Date : 2024-10-25 DOI:10.31035/cg2022135

Xiao-ming Ni , Jing-shuo Zhang , Xiao-kai Xu , Bao-yu Wang

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Abstract

Elemental analysis, nuclear magnetic resonance carbon spectroscopy (¹³C-NMR), X-ray photoelectron spectroscopy (XPS) and Fourier transform infrared spectroscopy (FTIR) experiments were carried out to determine the existence of aromatic structure, heteroatom structure and fat structure in coal. MS (materials studio) software was used to optimize and construct a 3D molecular structure model of coal. A method for establishing a coal molecular structure model was formed, which was “determination of key structures in coal, construction of planar molecular structure model, and optimization of three-dimensional molecular structure model”. The structural differences were compared and analyzed. The results show that with the increase of coal rank, the dehydrogenation of cycloalkanes in coal is continuously enhanced, and the content of heteroatoms in the aromatic ring decreases. The heteroatoms and branch chains in the coal are reduced, and the structure is more orderly and tight. The stability of the structure is determined by the π-π interaction between the aromatic rings in the nonbonding energy E_N. Key Stretching Energy The size of E_B determines how tight the structure is. The research results provide a method and reference for the study of the molecular structure of medium and high coal ranks.

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通过 13C NMR、XPS 和傅立叶变换红外光谱分析中高级煤的分子结构特征

通过元素分析、核磁共振碳谱（13C-NMR）、X 射线光电子能谱（XPS）和傅立叶变换红外光谱（FTIR）实验，确定了煤中芳香结构、杂原子结构和脂肪结构的存在。使用 MS（材料工作室）软件优化并构建了煤的三维分子结构模型。形成了 "确定煤中关键结构、构建平面分子结构模型、优化三维分子结构模型 "的煤分子结构模型建立方法。对结构差异进行了对比分析。结果表明，随着煤炭等级的提高，煤炭中环烷烃的脱氢作用不断加强，芳香环中杂原子含量降低。煤中的杂原子和支链减少，结构更加有序和紧密。结构的稳定性取决于非键能 EN 中芳香环之间的 π-π 相互作用。关键拉伸能 EB 的大小决定了结构的紧密程度。该研究成果为研究中高煤级分子结构提供了方法和参考。

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