• Spectroscopy and Spectral Analysis
  • Vol. 40, Issue 11, 3373 (2020)
Tao GE1、1, Yang LI1、1, Meng WANG1、1, Fen LI1、1, Ming-xu ZHANG1、1, and [in Chinese]1、1
Author Affiliations
  • 1[in Chinese]
  • 11. Department of Material Science & Engineering, Anhui University of Science and Technology, Huainan 232001, China
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    DOI: 10.3964/j.issn.1000-0593(2020)11-3373-06 Cite this Article
    Tao GE, Yang LI, Meng WANG, Fen LI, Ming-xu ZHANG, [in Chinese]. Structural Characterization and Molecular Model Construction of Gas-Fat Coal With High Sulfur in Shanxi[J]. Spectroscopy and Spectral Analysis, 2020, 40(11): 3373 Copy Citation Text show less
    Hydroxy FTIR fitting spectra of coal
    Fig. 1. Hydroxy FTIR fitting spectra of coal
    Oxygen groups FTIR fitting spectra of coal
    Fig. 2. Oxygen groups FTIR fitting spectra of coal
    FTIR fitting spectra of aliphatic hydrocarbon structure in coal
    Fig. 3. FTIR fitting spectra of aliphatic hydrocarbon structure in coal
    FTIR fitting spectra of aromatic hydrocarbon structure in coal
    Fig. 4. FTIR fitting spectra of aromatic hydrocarbon structure in coal
    13C CP/MAS-NMR fitting spectra of coal
    Fig. 5. 13C CP/MAS-NMR fitting spectra of coal
    XPS fitting spectra of S(2p) in coal
    Fig. 6. XPS fitting spectra of S(2p) in coal
    XPS fitting spectra of N(1s) in coal
    Fig. 7. XPS fitting spectra of N(1s) in coal
    Molecular structural unit model in high sulfur gas-fat coal of Gaoyang
    Fig. 8. Molecular structural unit model in high sulfur gas-fat coal of Gaoyang
    工业分析/%元素分析/%形态硫分析%H/CO/C
    MadAadVdafCdafHdafOdafNdafSdafSsSpSo
    1.6012.1334.6784.785.305.521.293.115.0813.0281.900.750.05
    Table 1. Coal quality analysis
    峰位置
    /cm-1
    峰面积相对
    含量/%
    化学结构
    3 6860.350.33Free hydroxyl groups
    3 6490.810.77Free hydroxyl groups
    3 6231.381.32Free hydroxyl groups
    3 49747.0045.00OH…π
    3 41529.4528.20OH…π
    3 35014.0213.42OH…OH
    3 28111.4410.96OH…O
    Table 2. FTIR analysis for hydroxyl groups in coal
    峰位置
    /cm-1
    峰面积相对含量
    /%
    化学结构
    1 0776.714.91aryl ethers
    1 28714.0110.25C—O phenols
    1 3090.700.51C—O phenols
    1 3362.882.11C—O phenols
    1 38215.8411.59—CH3
    1 4072.641.93—CH3, —CH2
    1 43414.6210.70—CH3, —CH2
    1 4677.325.35—CH3, —CH2
    1 5083.082.25aromatic C=C
    1 5488.346.10aromatic C=C
    1 58112.829.38aromatic C=C
    1 61325.218.45conjugated C=C
    1 64715.2911.18conjugated C=O
    1 6735.363.92carboxylic acid
    1 7121.871.37carboxylic acid
    Table 3. Oxygen containing functional groups in coal FTIR analytical
    峰位置
    /cm-1
    峰面积相对含量
    /%
    化学结构
    2 8442.8117.55sym.R2CH2
    2 8611.8311.43sym.R2CH2
    2 8852.2514.05sym.R3CH
    2 9042.2814.24sym.R3CH
    2 9172.0612.87asym.R2CH2
    2 9292.1913.68asym.RCH3
    2 9481.7510.81asym.RCH3
    2 9620.724.50asym.RCH3
    2 9990.140.87asym.RCH3
    Table 4. FTIR analysis for aliphatic hydrocarbon structure in coal
    峰位置
    /cm-1
    峰面积相对
    含量/%
    化学结构
    7400.678.112 adjacent H deformation
    7521.6419.823 adjacent H deformation
    8002.0024.234 adjacent H deformation
    8170.536.424 adjacent H deformation
    8610.516.235 adjacent H deformation
    8742.9135.195 adjacent H deformation
    Table 5. FTIR analysis for aromatic hydrocarbon structure in coal
    化学位移, 10-6主要官能团结构
    14~20R-CH3
    20~26Ar-CH3
    26~35—CH2
    35~50CH, C
    50~60O—CH3, O—CH2
    60~70O—CH
    75~90R—O—R
    100~129Ar—H
    129~148Bridgehead(C—C)
    148~165Ar—O
    165~185—COOH
    185~200—C=O
    Table 6. 13C CP/MAS-NMR functional groups and chemical shift
    farfalfal*falHfalOfaCf'afaHfaNfaSfaBfaPXbHar/H
    0.770.230.060.140.030.030.740.260.480.120.320.040.430.35
    Table 7. 13C-NMR structural parameters in coal
    特征峰归属电子结合能/eV峰面积相对含量/%
    硫醚(醇)163.701 001.1318.40
    噻吩164.091 952.4435.90
    (亚)砜165.151 502.0027.61
    无机硫170.00983.9918.09
    Table 8. XPS analysis of S(2p) in coal
    特征峰归属电子结合能/eV峰面积相对含量/%
    吡啶氮398.783 585.0549.20
    吡咯氮400.411 752.8524.05
    质子化吡啶401.521 425.4119.56
    氮氧化物403.00523.337.19
    Table 9. XPS analysis of N(1s) in coal
    Table 10. Aromatic structural unit in coal molecular structure model
    Tao GE, Yang LI, Meng WANG, Fen LI, Ming-xu ZHANG, [in Chinese]. Structural Characterization and Molecular Model Construction of Gas-Fat Coal With High Sulfur in Shanxi[J]. Spectroscopy and Spectral Analysis, 2020, 40(11): 3373
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